/ZnEtBr3_2- ZnEtBr3_2-_Cs3

GENERAL INFO

Title:	/ZnEtBr3_2- ZnEtBr3_2-_Cs3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322436
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C2H5Br3Zn
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RB3LYP
Temperature	298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-2 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-9527.71544645	Eh

Energy	Value	Units
H1ACC	108.53551015	Eh
H2ACC	114.03546916	Eh
H2BCC	110.2500522	Eh
H1ACCZn	122.76570295	Eh
H2BCCZn	59.01483379	Eh
Br2ZnCC	60.22887021	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7539	0.8412	0.0000	1.1296

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.0496	-109.9045	-121.2795	3.2368	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.069859	Eh
Thermal correction to Energy	0.080658	Eh
Thermal correction to Enthalpy	0.081602	Eh
Thermal correction to Gibbs Free Energy	0.027980	Eh
Sum of electronic and zero-point Energies	-9527.645587	Eh
Sum of electronic and thermal Energies	-9527.634788	Eh
Sum of electronic and thermal Enthalpies	-9527.633844	Eh
Sum of electronic and thermal Free Energies	-9527.687467	Eh

Energy	Value	Units
H1ACC	108.53551015	Eh
H2ACC	114.03546916	Eh
H2BCC	110.2500522	Eh
H1ACCZn	122.76570295	Eh
H2BCCZn	59.01483379	Eh
Br2ZnCC	60.22887021	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7539	0.8412	0.0000	1.1296

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.0496	-109.9045	-121.2795	3.2368	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-9565.99932999	Eh

Energy	Value	Units
H1ACC	109.0400385	Eh
H2ACC	114.4323103	Eh
H2BCC	110.9565255	Eh
H1ACCZn	122.52079802	Eh
H2BCCZn	59.03577691	Eh
Br2ZnCC	59.25365982	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.4603	0.5824	0.0000	0.7424

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.3906	-110.0003	-120.7255	2.7038	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.069270	Eh
Thermal correction to Energy	0.080205	Eh
Thermal correction to Enthalpy	0.081149	Eh
Thermal correction to Gibbs Free Energy	0.027382	Eh
Sum of electronic and zero-point Energies	-9565.930060	Eh
Sum of electronic and thermal Energies	-9565.919125	Eh
Sum of electronic and thermal Enthalpies	-9565.918181	Eh
Sum of electronic and thermal Free Energies	-9565.971948	Eh

Energy	Value	Units
H1ACC	109.0400385	Eh
H2ACC	114.4323103	Eh
H2BCC	110.9565255	Eh
H1ACCZn	122.52079802	Eh
H2BCCZn	59.03577691	Eh
Br2ZnCC	59.25365982	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.4603	0.5824	0.0000	0.7424

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.3906	-110.0003	-120.7255	2.7038	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-9566.08054054	Eh

Energy	Value	Units
H1ACC	109.32401453	Eh
H2ACC	113.80053824	Eh
H2BCC	111.08290157	Eh
H1ACCZn	122.20416487	Eh
H2BCCZn	59.32983239	Eh
Br2ZnCC	59.27804466	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.8651	1.3833	0.0000	1.6316

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.2962	-115.4119	-127.8747	3.9642	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.068767	Eh
Thermal correction to Energy	0.079888	Eh
Thermal correction to Enthalpy	0.080833	Eh
Thermal correction to Gibbs Free Energy	0.026184	Eh
Sum of electronic and zero-point Energies	-9566.011774	Eh
Sum of electronic and thermal Energies	-9566.000652	Eh
Sum of electronic and thermal Enthalpies	-9565.999708	Eh
Sum of electronic and thermal Free Energies	-9566.054356	Eh

Energy	Value	Units
H1ACC	109.32401453	Eh
H2ACC	113.80053824	Eh
H2BCC	111.08290157	Eh
H1ACCZn	122.20416487	Eh
H2BCCZn	59.32983239	Eh
Br2ZnCC	59.27804466	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.8651	1.3833	0.0000	1.6316

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.2962	-115.4119	-127.8747	3.9642	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-9573.78005403	Eh

Energy	Value	Units
H1ACC	110.18883165	Eh
H2ACC	114.18697024	Eh
H2BCC	110.87300817	Eh
H1ACCZn	121.25847967	Eh
H2BCCZn	59.0844784	Eh
Br2ZnCC	58.73930849	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.8119	1.4505	0.0000	1.6623

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.9414	-115.5905	-128.2577	3.7601	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.064892	Eh
Thermal correction to Energy	0.076164	Eh
Thermal correction to Enthalpy	0.077108	Eh
Thermal correction to Gibbs Free Energy	0.021869	Eh
Sum of electronic and zero-point Energies	-9573.715162	Eh
Sum of electronic and thermal Energies	-9573.703890	Eh
Sum of electronic and thermal Enthalpies	-9573.702946	Eh
Sum of electronic and thermal Free Energies	-9573.758185	Eh

Energy	Value	Units
H1ACC	110.18883165	Eh
H2ACC	114.18697024	Eh
H2BCC	110.87300817	Eh
H1ACCZn	121.25847967	Eh
H2BCCZn	59.0844784	Eh
Br2ZnCC	58.73930849	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.8119	1.4505	0.0000	1.6623

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.9414	-115.5905	-128.2577	3.7601	0.0000	0.0000

JOB |

Energies

Report data

Creative Commons License

This HTML file

Creative Commons License