GENERAL INFO

Title: 000027111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18759
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: -1292.29933275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3199 -3.9717 -1.1604 8.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3690 -155.4727 -161.4872 -7.7287 3.3024 3.1590

JOB |

Energies

Energy Value Units
SCF Done: -1292.29934534 Eh
Zero-point correction 0.369597 Eh
Thermal correction to Energy 0.395708 Eh
Thermal correction to Enthalpy 0.396652 Eh
Thermal correction to Gibbs Free Energy 0.311593 Eh
Sum of electronic and zero-point Energies -1291.929748 Eh
Sum of electronic and thermal Energies -1291.903638 Eh
Sum of electronic and thermal Enthalpies -1291.902693 Eh
Sum of electronic and thermal Free Energies -1291.987753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3104 3.1541 2.7045 8.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7824 -159.1353 -158.2282 7.8040 0.5091 3.8903

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