GENERAL INFO

Title: /123 123_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476680
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H30BN
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: -973.171051739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4561 0.1433 1.3337 7.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6201 -148.8615 -154.4356 -3.1669 -9.6404 0.6197

JOB |

Energies

Energy Value Units
SCF Done: -973.171051739 Eh
Zero-point correction 0.483290 Eh
Thermal correction to Energy 0.506886 Eh
Thermal correction to Enthalpy 0.507830 Eh
Thermal correction to Gibbs Free Energy 0.431092 Eh
Sum of electronic and zero-point Energies -972.687761 Eh
Sum of electronic and thermal Energies -972.664166 Eh
Sum of electronic and thermal Enthalpies -972.663222 Eh
Sum of electronic and thermal Free Energies -972.739959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4561 0.1432 1.3337 7.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6201 -148.8614 -154.4356 -3.1669 -9.6404 0.6197

JOB |

Energies

Energy Value Units
SCF Done: -974.193463387 Eh

Energy Value Units
HF -974.1934634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3224 0.1829 1.2831 7.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4480 -149.7994 -155.2994 -2.9698 -9.5177 0.4927

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