GENERAL INFO

Title: /116 116_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476521
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H28BP
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: -1563.05595733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8951 -3.3237 2.5625 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2877 -187.2245 -190.8381 -0.9291 1.9432 2.1078

JOB |

Energies

Energy Value Units
SCF Done: -1563.05595733 Eh
Zero-point correction 0.503314 Eh
Thermal correction to Energy 0.531739 Eh
Thermal correction to Enthalpy 0.532683 Eh
Thermal correction to Gibbs Free Energy 0.442365 Eh
Sum of electronic and zero-point Energies -1562.552643 Eh
Sum of electronic and thermal Energies -1562.524218 Eh
Sum of electronic and thermal Enthalpies -1562.523274 Eh
Sum of electronic and thermal Free Energies -1562.613592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8952 -3.3237 2.5625 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2876 -187.2245 -190.8381 -0.9291 1.9432 2.1078

JOB |

Energies

Energy Value Units
SCF Done: -1564.45369519 Eh

Energy Value Units
HF -1564.4536952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8878 -3.2387 2.5321 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1205 -187.9702 -191.3003 -0.9458 2.0756 2.0509

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