GENERAL INFO

Title: 000054712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1447.03784698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6444 0.6234 -0.3766 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7898 -163.9966 -197.4799 -19.0673 1.0011 -12.6773

JOB |

Energies

Energy Value Units
SCF Done: -1447.03778886 Eh
Zero-point correction 0.438280 Eh
Thermal correction to Energy 0.468233 Eh
Thermal correction to Enthalpy 0.469177 Eh
Thermal correction to Gibbs Free Energy 0.374866 Eh
Sum of electronic and zero-point Energies -1446.599509 Eh
Sum of electronic and thermal Energies -1446.569556 Eh
Sum of electronic and thermal Enthalpies -1446.568611 Eh
Sum of electronic and thermal Free Energies -1446.662923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5837 0.4101 0.7474 1.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7854 -159.5437 -194.8293 22.5067 -9.2423 8.7774

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