/9H2O/7H2O-OH-H3O-BF3/water CONF43

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF43
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497629
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:	-1013.04361119	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.3335	0.2818	2.0841	4.8169

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-92.1938	-99.2533	-73.2284	-0.7566	6.6621	17.2370

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04361119	Eh
Zero-point correction	0.236045	Eh
Thermal correction to Energy	0.261392	Eh
Thermal correction to Enthalpy	0.262336	Eh
Thermal correction to Gibbs Free Energy	0.182263	Eh
Sum of electronic and zero-point Energies	-1012.807566	Eh
Sum of electronic and thermal Energies	-1012.782219	Eh
Sum of electronic and thermal Enthalpies	-1012.781275	Eh
Sum of electronic and thermal Free Energies	-1012.861348	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.3335	0.2818	2.0841	4.8169

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-92.1938	-99.2533	-73.2284	-0.7566	6.6621	17.2370

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04361119	Eh

Energy	Value	Units
HF	-1013.0436112	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.3335	0.2818	2.0841	4.8169

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-92.1938	-99.2533	-73.2284	-0.7566	6.6621	17.2370

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04361119	Eh

Energy	Value	Units
HF	-1013.0436112	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.3335	0.2818	2.0841	4.8169

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-92.1938	-99.2533	-73.2284	-0.7566	6.6621	17.2370

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08921499	Eh

Energy	Value	Units
HF	-1013.089215	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4176	-0.0765	2.1381	4.9084

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.8003	-97.5454	-72.7040	-0.8674	6.6611	16.7171

Report data

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