GENERAL INFO

Title: 000089531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 4 O 3
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: -1367.02314722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5010 -2.4508 -0.2787 3.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5260 -159.5233 -183.4380 14.1155 -5.4639 -0.6158

JOB |

Energies

Energy Value Units
SCF Done: -1367.02313415 Eh
Zero-point correction 0.344028 Eh
Thermal correction to Energy 0.369166 Eh
Thermal correction to Enthalpy 0.370110 Eh
Thermal correction to Gibbs Free Energy 0.286001 Eh
Sum of electronic and zero-point Energies -1366.679106 Eh
Sum of electronic and thermal Energies -1366.653968 Eh
Sum of electronic and thermal Enthalpies -1366.653024 Eh
Sum of electronic and thermal Free Energies -1366.737133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4870 -2.4743 -0.1795 3.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5538 -159.5391 -183.3423 13.9108 -6.1480 -1.7076

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