GENERAL INFO

Title: 000117567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -1410.24957825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 -0.3509 0.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2262 -192.7338 -186.5613 -7.3241 0.0035 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1410.24957591 Eh
Zero-point correction 0.375401 Eh
Thermal correction to Energy 0.399688 Eh
Thermal correction to Enthalpy 0.400632 Eh
Thermal correction to Gibbs Free Energy 0.320764 Eh
Sum of electronic and zero-point Energies -1409.874175 Eh
Sum of electronic and thermal Energies -1409.849888 Eh
Sum of electronic and thermal Enthalpies -1409.848944 Eh
Sum of electronic and thermal Free Energies -1409.928812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.3509 0.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2048 -192.7554 -186.5861 7.2377 -0.0034 0.0004

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