GENERAL INFO

Title: /138 138_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C15H27BN2O2
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: -871.741936081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 -3.6195 0.5762 3.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5449 -144.8995 -123.0920 -3.4359 5.3809 5.0269

JOB |

Energies

Energy Value Units
SCF Done: -871.741936081 Eh
Zero-point correction 0.412993 Eh
Thermal correction to Energy 0.433161 Eh
Thermal correction to Enthalpy 0.434106 Eh
Thermal correction to Gibbs Free Energy 0.366931 Eh
Sum of electronic and zero-point Energies -871.328943 Eh
Sum of electronic and thermal Energies -871.308775 Eh
Sum of electronic and thermal Enthalpies -871.307831 Eh
Sum of electronic and thermal Free Energies -871.375005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 -3.6195 0.5762 3.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5449 -144.8995 -123.0920 -3.4359 5.3809 5.0269

JOB |

Energies

Energy Value Units
SCF Done: -872.685365373 Eh

Energy Value Units
HF -872.6853654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0959 -3.6865 0.5448 3.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9316 -144.6077 -123.6054 -3.2136 5.2756 4.8274

Report data Creative Commons License
This HTML file Creative Commons License