GENERAL INFO

Title: 000048588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3
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: -1115.11546928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8504 1.5845 0.2543 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1806 -163.7117 -160.3553 2.4817 2.4861 0.5324

JOB |

Energies

Energy Value Units
SCF Done: -1115.11545517 Eh
Zero-point correction 0.496595 Eh
Thermal correction to Energy 0.521314 Eh
Thermal correction to Enthalpy 0.522258 Eh
Thermal correction to Gibbs Free Energy 0.440363 Eh
Sum of electronic and zero-point Energies -1114.618860 Eh
Sum of electronic and thermal Energies -1114.594141 Eh
Sum of electronic and thermal Enthalpies -1114.593197 Eh
Sum of electronic and thermal Free Energies -1114.675092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8850 -1.5572 0.3004 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0366 -164.0489 -160.3960 2.0042 -2.4131 -0.2618

Report data Creative Commons License
This HTML file Creative Commons License