GENERAL INFO

Title: /117 117_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476543
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H32BP
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: -1337.09374064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2764 -3.3576 1.7521 4.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2466 -159.2605 -170.2122 -0.5623 -1.8590 -0.5508

JOB |

Energies

Energy Value Units
SCF Done: -1337.09374064 Eh
Zero-point correction 0.509967 Eh
Thermal correction to Energy 0.537133 Eh
Thermal correction to Enthalpy 0.538078 Eh
Thermal correction to Gibbs Free Energy 0.453971 Eh
Sum of electronic and zero-point Energies -1336.583774 Eh
Sum of electronic and thermal Energies -1336.556607 Eh
Sum of electronic and thermal Enthalpies -1336.555663 Eh
Sum of electronic and thermal Free Energies -1336.639770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2764 -3.3576 1.7521 4.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2465 -159.2605 -170.2122 -0.5624 -1.8590 -0.5508

JOB |

Energies

Energy Value Units
SCF Done: -1338.25964298 Eh

Energy Value Units
HF -1338.259643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 -3.2819 1.7455 4.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3198 -160.0493 -170.9662 -0.6788 -2.0803 -0.7670

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