/9H2O/9Agua-BF3/acidity/water CONF32

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF32
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497818
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:	-1012.59844641	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0937	0.7196	8.4051	8.4363

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.5675	-123.0234	-82.7694	-1.6996	0.5389	12.0852

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59844641	Eh
Zero-point correction	0.224465	Eh
Thermal correction to Energy	0.250111	Eh
Thermal correction to Enthalpy	0.251056	Eh
Thermal correction to Gibbs Free Energy	0.170031	Eh
Sum of electronic and zero-point Energies	-1012.373982	Eh
Sum of electronic and thermal Energies	-1012.348335	Eh
Sum of electronic and thermal Enthalpies	-1012.347391	Eh
Sum of electronic and thermal Free Energies	-1012.428416	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0937	0.7196	8.4051	8.4363

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.5675	-123.0234	-82.7694	-1.6996	0.5389	12.0852

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59844641	Eh

Energy	Value	Units
HF	-1012.5984464	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0937	0.7196	8.4051	8.4363

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.5675	-123.0234	-82.7694	-1.6996	0.5389	12.0852

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59844641	Eh

Energy	Value	Units
HF	-1012.5984464	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0937	0.7196	8.4051	8.4363

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.5675	-123.0234	-82.7694	-1.6996	0.5389	12.0852

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64334583	Eh

Energy	Value	Units
HF	-1012.6433458	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.1185	0.9649	8.1024	8.1605

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.0286	-121.3843	-82.1747	-1.6403	0.4709	11.7658

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