/9H2O/7H2O-OH-H3O-BF3/water CONF50

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF50
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497631
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:	-1013.04226639	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3092	-0.9929	-2.1630	2.7163

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-49.1731	-97.0580	-97.5896	7.0391	-3.6822	3.7487

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04226639	Eh
Zero-point correction	0.235818	Eh
Thermal correction to Energy	0.261371	Eh
Thermal correction to Enthalpy	0.262315	Eh
Thermal correction to Gibbs Free Energy	0.181841	Eh
Sum of electronic and zero-point Energies	-1012.806448	Eh
Sum of electronic and thermal Energies	-1012.780895	Eh
Sum of electronic and thermal Enthalpies	-1012.779951	Eh
Sum of electronic and thermal Free Energies	-1012.860425	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3092	-0.9929	-2.1630	2.7163

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-49.1732	-97.0580	-97.5896	7.0390	-3.6822	3.7487

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04226639	Eh

Energy	Value	Units
HF	-1013.0422664	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3092	-0.9929	-2.1630	2.7163

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-49.1731	-97.0580	-97.5896	7.0391	-3.6822	3.7487

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04226639	Eh

Energy	Value	Units
HF	-1013.0422664	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3092	-0.9929	-2.1630	2.7163

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-49.1731	-97.0580	-97.5896	7.0391	-3.6822	3.7487

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08793847	Eh

Energy	Value	Units
HF	-1013.0879385	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2192	-0.5464	-2.1426	2.5250

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-49.1338	-95.5807	-96.1198	6.7212	-3.4943	3.6100

Report data

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