/9H2O/7H2O-OH-H3O-BF3/water CONF31

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF31
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497621
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:	-1013.04219628	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.7030	-0.6722	0.7777	1.2453

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.4137	-98.4491	-89.4283	10.9754	4.3417	-1.0709

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04219628	Eh
Zero-point correction	0.235780	Eh
Thermal correction to Energy	0.261370	Eh
Thermal correction to Enthalpy	0.262314	Eh
Thermal correction to Gibbs Free Energy	0.181914	Eh
Sum of electronic and zero-point Energies	-1012.806417	Eh
Sum of electronic and thermal Energies	-1012.780826	Eh
Sum of electronic and thermal Enthalpies	-1012.779882	Eh
Sum of electronic and thermal Free Energies	-1012.860282	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.7030	-0.6722	0.7777	1.2453

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.4137	-98.4491	-89.4283	10.9754	4.3417	-1.0709

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04219628	Eh

Energy	Value	Units
HF	-1013.0421963	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.7030	-0.6722	0.7777	1.2453

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.4137	-98.4491	-89.4283	10.9754	4.3417	-1.0709

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04219628	Eh

Energy	Value	Units
HF	-1013.0421963	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.7030	-0.6722	0.7777	1.2453

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.4137	-98.4491	-89.4283	10.9754	4.3417	-1.0709

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08791500	Eh

Energy	Value	Units
HF	-1013.087915	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.6853	-0.2404	0.6573	0.9795

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.7539	-96.9141	-88.2856	10.4915	4.1468	-1.0145

Report data

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