GENERAL INFO

Title: /120 120_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476614
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H22BP
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: -1292.92867219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6114 -0.1970 4.3740 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5151 -144.8157 -162.1662 -1.4653 9.8593 -0.7522

JOB |

Energies

Energy Value Units
SCF Done: -1292.92867219 Eh
Zero-point correction 0.392535 Eh
Thermal correction to Energy 0.414717 Eh
Thermal correction to Enthalpy 0.415661 Eh
Thermal correction to Gibbs Free Energy 0.338518 Eh
Sum of electronic and zero-point Energies -1292.536137 Eh
Sum of electronic and thermal Energies -1292.513956 Eh
Sum of electronic and thermal Enthalpies -1292.513011 Eh
Sum of electronic and thermal Free Energies -1292.590154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6114 -0.1970 4.3740 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5151 -144.8157 -162.1662 -1.4653 9.8593 -0.7522

JOB |

Energies

Energy Value Units
SCF Done: -1294.04994775 Eh

Energy Value Units
HF -1294.0499477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5424 -0.2065 4.2521 5.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9040 -145.1009 -162.5404 -1.4066 9.8842 -0.8179

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