/9H2O/7H2O-OH-H3O-BF3/water CONF419

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF419
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497627
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:	-1013.04317855	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.4293	5.6041	-6.9517	11.0031

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-87.9777	-85.8908	-89.0006	2.2161	-9.7342	6.1887

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04317855	Eh
Zero-point correction	0.235941	Eh
Thermal correction to Energy	0.261263	Eh
Thermal correction to Enthalpy	0.262207	Eh
Thermal correction to Gibbs Free Energy	0.180421	Eh
Sum of electronic and zero-point Energies	-1012.807237	Eh
Sum of electronic and thermal Energies	-1012.781916	Eh
Sum of electronic and thermal Enthalpies	-1012.780972	Eh
Sum of electronic and thermal Free Energies	-1012.862757	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.4293	5.6041	-6.9517	11.0031

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-87.9777	-85.8908	-89.0006	2.2161	-9.7342	6.1887

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04317855	Eh

Energy	Value	Units
HF	-1013.0431786	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.4293	5.6041	-6.9517	11.0031

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-87.9777	-85.8908	-89.0006	2.2161	-9.7342	6.1887

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04317855	Eh

Energy	Value	Units
HF	-1013.0431786	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.4293	5.6041	-6.9517	11.0031

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-87.9777	-85.8908	-89.0006	2.2161	-9.7342	6.1887

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08890021	Eh

Energy	Value	Units
HF	-1013.0889002	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.6643	5.6350	-6.6033	10.9439

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-87.1687	-84.7380	-87.7691	2.2647	-9.5600	6.1324

Report data

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