GENERAL INFO

Title: 000192296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114654
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: -1038.70613107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1601 0.1659 1.7170 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2780 -137.8682 -150.6618 -0.8448 -8.6032 0.4047

JOB |

Energies

Energy Value Units
SCF Done: -1038.70612725 Eh
Zero-point correction 0.466299 Eh
Thermal correction to Energy 0.490740 Eh
Thermal correction to Enthalpy 0.491684 Eh
Thermal correction to Gibbs Free Energy 0.409251 Eh
Sum of electronic and zero-point Energies -1038.239828 Eh
Sum of electronic and thermal Energies -1038.215387 Eh
Sum of electronic and thermal Enthalpies -1038.214443 Eh
Sum of electronic and thermal Free Energies -1038.296876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1894 0.1731 1.7133 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1058 -137.8390 -151.1360 -0.8217 -7.8248 0.4760

Report data Creative Commons License
This HTML file Creative Commons License