/9H2O/7H2O-OH-H3O-BF3/water CONF362

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF362
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497623
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
Calculation type:	Geometry optimization Minimum
Method(s):	B3LYP - Grimme-D3(BJ)
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04199885	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2334	-1.6911	-0.3131	5.5088

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.7429	-83.2963	-83.7498	2.5788	-3.3351	-21.0860

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04199885	Eh
Zero-point correction	0.235495	Eh
Thermal correction to Energy	0.261306	Eh
Thermal correction to Enthalpy	0.262250	Eh
Thermal correction to Gibbs Free Energy	0.180519	Eh
Sum of electronic and zero-point Energies	-1012.806504	Eh
Sum of electronic and thermal Energies	-1012.780693	Eh
Sum of electronic and thermal Enthalpies	-1012.779749	Eh
Sum of electronic and thermal Free Energies	-1012.861480	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2334	-1.6911	-0.3131	5.5088

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.7429	-83.2963	-83.7498	2.5788	-3.3351	-21.0860

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04199885	Eh

Energy	Value	Units
HF	-1013.0419989	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2334	-1.6911	-0.3131	5.5088

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.7429	-83.2963	-83.7498	2.5788	-3.3351	-21.0860

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04199885	Eh

Energy	Value	Units
HF	-1013.0419989	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2334	-1.6911	-0.3131	5.5088

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.7429	-83.2963	-83.7498	2.5788	-3.3351	-21.0860

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08767446	Eh

Energy	Value	Units
HF	-1013.0876745	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.3538	-1.3540	-0.1736	5.5251

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-93.6880	-82.2310	-82.9923	2.5782	-3.2046	-20.3719

Report data

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