GENERAL INFO

Title: 000001583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 6
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: -1329.65777546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6902 4.7010 4.1030 6.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3034 -154.4452 -160.9987 -10.2233 -10.9988 -8.2605

JOB |

Energies

Energy Value Units
SCF Done: -1329.65782030 Eh
Zero-point correction 0.301115 Eh
Thermal correction to Energy 0.324773 Eh
Thermal correction to Enthalpy 0.325717 Eh
Thermal correction to Gibbs Free Energy 0.244822 Eh
Sum of electronic and zero-point Energies -1329.356705 Eh
Sum of electronic and thermal Energies -1329.333047 Eh
Sum of electronic and thermal Enthalpies -1329.332103 Eh
Sum of electronic and thermal Free Energies -1329.412998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6983 4.7860 -4.0006 6.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6721 -155.4530 -158.9273 9.1291 -12.2440 7.9632

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