GENERAL INFO

Title: /77 77_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475646
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H27B3N6
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: -990.077881774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8946 -1.0349 0.9091 3.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6703 -130.4086 -147.8765 -2.2828 0.6788 3.7643

JOB |

Energies

Energy Value Units
SCF Done: -990.077881774 Eh
Zero-point correction 0.431768 Eh
Thermal correction to Energy 0.454965 Eh
Thermal correction to Enthalpy 0.455909 Eh
Thermal correction to Gibbs Free Energy 0.381509 Eh
Sum of electronic and zero-point Energies -989.646114 Eh
Sum of electronic and thermal Energies -989.622917 Eh
Sum of electronic and thermal Enthalpies -989.621972 Eh
Sum of electronic and thermal Free Energies -989.696373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8946 -1.0349 0.9092 3.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6703 -130.4086 -147.8765 -2.2828 0.6788 3.7643

JOB |

Energies

Energy Value Units
SCF Done: -991.129355443 Eh

Energy Value Units
HF -991.1293554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8367 -0.9782 0.8852 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5597 -131.1705 -148.4807 -2.2419 0.6516 3.7867

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