GENERAL INFO

Title: 000027112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 4 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: -1292.29837698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4693 2.4207 1.8925 5.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1992 -153.4407 -164.4646 23.3406 -12.1093 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1292.29836468 Eh
Zero-point correction 0.369739 Eh
Thermal correction to Energy 0.395843 Eh
Thermal correction to Enthalpy 0.396787 Eh
Thermal correction to Gibbs Free Energy 0.311680 Eh
Sum of electronic and zero-point Energies -1291.928626 Eh
Sum of electronic and thermal Energies -1291.902522 Eh
Sum of electronic and thermal Enthalpies -1291.901578 Eh
Sum of electronic and thermal Free Energies -1291.986684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5440 -1.8871 2.2816 5.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6670 -163.7701 -154.9968 11.1630 23.7225 -1.1622

Report data Creative Commons License
This HTML file Creative Commons License