/9H2O/9Agua-BF3/acidity/water CONF131

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF131
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497781
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:	-1012.59412173	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.0576	-5.9968	-1.2262	8.6116

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-114.6089	-121.8040	-102.8872	-10.1466	-5.0486	8.7003

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59412173	Eh
Zero-point correction	0.224608	Eh
Thermal correction to Energy	0.250826	Eh
Thermal correction to Enthalpy	0.251770	Eh
Thermal correction to Gibbs Free Energy	0.169045	Eh
Sum of electronic and zero-point Energies	-1012.369514	Eh
Sum of electronic and thermal Energies	-1012.343295	Eh
Sum of electronic and thermal Enthalpies	-1012.342351	Eh
Sum of electronic and thermal Free Energies	-1012.425076	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.0576	-5.9968	-1.2262	8.6116

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-114.6089	-121.8040	-102.8872	-10.1466	-5.0486	8.7003

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59412173	Eh

Energy	Value	Units
HF	-1012.5941217	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.0576	-5.9968	-1.2262	8.6116

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-114.6089	-121.8040	-102.8872	-10.1466	-5.0486	8.7003

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59412173	Eh

Energy	Value	Units
HF	-1012.5941217	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.0576	-5.9968	-1.2262	8.6116

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-114.6089	-121.8040	-102.8872	-10.1466	-5.0486	8.7003

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64072272	Eh

Energy	Value	Units
HF	-1012.6407227	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
5.8139	-5.5608	-1.2210	8.1373

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-112.6151	-119.9520	-101.6341	-9.5644	-5.0957	8.4225

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