GENERAL INFO

Title: 000027014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18933
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: -1292.28927676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 -8.1148 2.1222 8.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4963 -161.5312 -166.3416 5.6165 -15.3258 4.7757

JOB |

Energies

Energy Value Units
SCF Done: -1292.28934101 Eh
Zero-point correction 0.369111 Eh
Thermal correction to Energy 0.395364 Eh
Thermal correction to Enthalpy 0.396308 Eh
Thermal correction to Gibbs Free Energy 0.310916 Eh
Sum of electronic and zero-point Energies -1291.920230 Eh
Sum of electronic and thermal Energies -1291.893977 Eh
Sum of electronic and thermal Enthalpies -1291.893033 Eh
Sum of electronic and thermal Free Energies -1291.978425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 -8.2547 1.4963 8.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2890 -163.2820 -164.2600 7.9660 -16.8817 4.5081

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