GENERAL INFO

Title: /139 139_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477028
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H3BF3P
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -667.150974311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4711 -0.0007 -0.0004 1.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7278 -36.0433 -36.0427 0.0008 -0.0007 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -667.150974311 Eh
Zero-point correction 0.039866 Eh
Thermal correction to Energy 0.046079 Eh
Thermal correction to Enthalpy 0.047023 Eh
Thermal correction to Gibbs Free Energy 0.010120 Eh
Sum of electronic and zero-point Energies -667.111108 Eh
Sum of electronic and thermal Energies -667.104895 Eh
Sum of electronic and thermal Enthalpies -667.103951 Eh
Sum of electronic and thermal Free Energies -667.140855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4711 -0.0007 -0.0004 1.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7278 -36.0433 -36.0427 0.0008 -0.0007 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -667.704727197 Eh

Energy Value Units
HF -667.7047272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4053 -0.0005 -0.0004 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2083 -36.0323 -36.0318 0.0009 -0.0008 -0.0000

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