GENERAL INFO

Title: 000129447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1293.66058475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9804 0.5362 0.5228 1.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7812 -163.2732 -166.5819 13.8666 -2.5632 0.1148

JOB |

Energies

Energy Value Units
SCF Done: -1293.66057728 Eh
Zero-point correction 0.394330 Eh
Thermal correction to Energy 0.421399 Eh
Thermal correction to Enthalpy 0.422344 Eh
Thermal correction to Gibbs Free Energy 0.332674 Eh
Sum of electronic and zero-point Energies -1293.266247 Eh
Sum of electronic and thermal Energies -1293.239178 Eh
Sum of electronic and thermal Enthalpies -1293.238234 Eh
Sum of electronic and thermal Free Energies -1293.327903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9713 -0.5327 0.5430 1.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7863 -163.0235 -166.6287 13.7795 2.3576 -0.2805

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