GENERAL INFO

Title: 000208761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1179.33276597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5425 -0.0226 0.2884 6.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8379 -139.1048 -145.4923 13.0977 -2.7903 2.4383

JOB |

Energies

Energy Value Units
SCF Done: -1179.33274742 Eh
Zero-point correction 0.293492 Eh
Thermal correction to Energy 0.314752 Eh
Thermal correction to Enthalpy 0.315696 Eh
Thermal correction to Gibbs Free Energy 0.240429 Eh
Sum of electronic and zero-point Energies -1179.039256 Eh
Sum of electronic and thermal Energies -1179.017995 Eh
Sum of electronic and thermal Enthalpies -1179.017051 Eh
Sum of electronic and thermal Free Energies -1179.092318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3267 1.6664 0.2745 6.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8403 -147.6694 -145.8262 19.9662 -2.1217 2.7197

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