GENERAL INFO

Title: 000130416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 6 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: -1555.18851446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3889 8.0496 3.5569 8.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2461 -207.8082 -216.3457 -31.3636 9.3881 -17.6109

JOB |

Energies

Energy Value Units
SCF Done: -1555.18846901 Eh
Zero-point correction 0.430407 Eh
Thermal correction to Energy 0.458460 Eh
Thermal correction to Enthalpy 0.459404 Eh
Thermal correction to Gibbs Free Energy 0.370523 Eh
Sum of electronic and zero-point Energies -1554.758062 Eh
Sum of electronic and thermal Energies -1554.730009 Eh
Sum of electronic and thermal Enthalpies -1554.729065 Eh
Sum of electronic and thermal Free Energies -1554.817946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 -8.5486 2.1006 8.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9298 -213.2619 -210.7736 -26.7632 -15.3404 18.8637

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