/9H2O/7H2O-OH-H3O-BF3/water CONF39

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF39
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497625
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:	-1013.04421311	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4136	0.7039	4.4963	5.1514

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-70.0588	-105.0984	-77.5821	-12.0722	-14.1058	-9.2100

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04421311	Eh
Zero-point correction	0.235642	Eh
Thermal correction to Energy	0.261100	Eh
Thermal correction to Enthalpy	0.262044	Eh
Thermal correction to Gibbs Free Energy	0.180837	Eh
Sum of electronic and zero-point Energies	-1012.808571	Eh
Sum of electronic and thermal Energies	-1012.783113	Eh
Sum of electronic and thermal Enthalpies	-1012.782169	Eh
Sum of electronic and thermal Free Energies	-1012.863376	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4136	0.7039	4.4963	5.1514

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-70.0588	-105.0984	-77.5821	-12.0722	-14.1059	-9.2100

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04421311	Eh

Energy	Value	Units
HF	-1013.0442131	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4136	0.7039	4.4963	5.1514

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-70.0588	-105.0984	-77.5821	-12.0722	-14.1058	-9.2100

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04421311	Eh

Energy	Value	Units
HF	-1013.0442131	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4136	0.7039	4.4963	5.1514

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-70.0588	-105.0984	-77.5821	-12.0722	-14.1058	-9.2100

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08978681	Eh

Energy	Value	Units
HF	-1013.0897868	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.6487	1.0557	4.3922	5.2366

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-69.7404	-103.2060	-76.8404	-11.8325	-13.7126	-9.0399

Report data

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