/9H2O/9Agua-BF3/acidity/water CONF4

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497826
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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:

-1 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:	-1012.59521704	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7142	-3.4938	3.7734	5.4207

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-110.6401	-127.3080	-110.9107	-2.7361	-2.4631	-6.5201

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59521704	Eh
Zero-point correction	0.224478	Eh
Thermal correction to Energy	0.250560	Eh
Thermal correction to Enthalpy	0.251504	Eh
Thermal correction to Gibbs Free Energy	0.168551	Eh
Sum of electronic and zero-point Energies	-1012.370739	Eh
Sum of electronic and thermal Energies	-1012.344657	Eh
Sum of electronic and thermal Enthalpies	-1012.343713	Eh
Sum of electronic and thermal Free Energies	-1012.426666	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7142	-3.4938	3.7734	5.4207

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-110.6401	-127.3080	-110.9107	-2.7361	-2.4631	-6.5201

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59521704	Eh

Energy	Value	Units
HF	-1012.595217	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7142	-3.4938	3.7734	5.4207

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-110.6401	-127.3080	-110.9107	-2.7361	-2.4631	-6.5201

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59521704	Eh

Energy	Value	Units
HF	-1012.595217	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7142	-3.4938	3.7734	5.4207

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-110.6401	-127.3080	-110.9107	-2.7361	-2.4631	-6.5201

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64131870	Eh

Energy	Value	Units
HF	-1012.6413187	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.4165	-3.3304	3.7700	5.2260

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-109.2016	-124.9340	-109.4010	-2.6192	-2.1151	-6.3717

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