GENERAL INFO

Title: 000034431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1178.16781469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7300 5.4151 -0.1284 5.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1078 -155.4786 -147.1544 10.0028 -1.6987 2.0874

JOB |

Energies

Energy Value Units
SCF Done: -1178.16781167 Eh
Zero-point correction 0.272317 Eh
Thermal correction to Energy 0.292399 Eh
Thermal correction to Enthalpy 0.293344 Eh
Thermal correction to Gibbs Free Energy 0.220958 Eh
Sum of electronic and zero-point Energies -1177.895494 Eh
Sum of electronic and thermal Energies -1177.875412 Eh
Sum of electronic and thermal Enthalpies -1177.874468 Eh
Sum of electronic and thermal Free Energies -1177.946853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6395 -4.7790 -2.6095 5.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5962 -154.3699 -147.4560 -10.4093 -3.7318 -2.3769

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