GENERAL INFO

Title: 000082407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1673.02798476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6187 1.7806 -0.7640 2.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8444 -209.8727 -222.8917 -10.2629 -7.0606 -1.6336

JOB |

Energies

Energy Value Units
SCF Done: -1673.02796874 Eh
Zero-point correction 0.432436 Eh
Thermal correction to Energy 0.462121 Eh
Thermal correction to Enthalpy 0.463065 Eh
Thermal correction to Gibbs Free Energy 0.371463 Eh
Sum of electronic and zero-point Energies -1672.595533 Eh
Sum of electronic and thermal Energies -1672.565847 Eh
Sum of electronic and thermal Enthalpies -1672.564903 Eh
Sum of electronic and thermal Free Energies -1672.656506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6034 1.7829 -0.7710 2.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4648 -210.2019 -223.2484 -10.0209 -5.9279 -1.7891

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