GENERAL INFO

Title: 000034737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1038.72333129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9432 1.0942 -1.6851 2.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8532 -135.3931 -149.5261 -0.1324 -3.4776 0.3556

JOB |

Energies

Energy Value Units
SCF Done: -1038.72336721 Eh
Zero-point correction 0.466044 Eh
Thermal correction to Energy 0.490678 Eh
Thermal correction to Enthalpy 0.491622 Eh
Thermal correction to Gibbs Free Energy 0.409654 Eh
Sum of electronic and zero-point Energies -1038.257324 Eh
Sum of electronic and thermal Energies -1038.232689 Eh
Sum of electronic and thermal Enthalpies -1038.231745 Eh
Sum of electronic and thermal Free Energies -1038.313713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0875 -0.7510 -1.7822 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2137 -135.2160 -149.7395 1.6701 2.7156 1.0332

Report data Creative Commons License
This HTML file Creative Commons License