GENERAL INFO

Title: 000076268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 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: -1488.68956871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -6.1644 -2.0054 6.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1323 -151.5298 -197.3678 0.0245 -0.0003 14.3424

JOB |

Energies

Energy Value Units
SCF Done: -1488.68954738 Eh
Zero-point correction 0.430370 Eh
Thermal correction to Energy 0.458686 Eh
Thermal correction to Enthalpy 0.459630 Eh
Thermal correction to Gibbs Free Energy 0.369638 Eh
Sum of electronic and zero-point Energies -1488.259177 Eh
Sum of electronic and thermal Energies -1488.230861 Eh
Sum of electronic and thermal Enthalpies -1488.229917 Eh
Sum of electronic and thermal Free Energies -1488.319909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -6.2284 1.7971 6.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1328 -152.0577 -198.4561 -0.0117 -0.0047 -12.2561

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