GENERAL INFO

Title: 000028804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 4
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: -1188.92739736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 3.3555 4.3310 5.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0403 -153.8731 -163.5789 -7.6257 -10.5880 -3.4388

JOB |

Energies

Energy Value Units
SCF Done: -1188.92735013 Eh
Zero-point correction 0.474011 Eh
Thermal correction to Energy 0.500898 Eh
Thermal correction to Enthalpy 0.501842 Eh
Thermal correction to Gibbs Free Energy 0.415365 Eh
Sum of electronic and zero-point Energies -1188.453339 Eh
Sum of electronic and thermal Energies -1188.426452 Eh
Sum of electronic and thermal Enthalpies -1188.425508 Eh
Sum of electronic and thermal Free Energies -1188.511985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8659 5.1707 1.8368 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1258 -164.3535 -153.7249 13.3712 2.5031 -1.3326

Report data Creative Commons License
This HTML file Creative Commons License