GENERAL INFO

Title: 000150358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -1176.90736743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0117 -5.2331 0.0002 6.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8076 -134.3980 -160.8050 8.8915 -0.0028 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -1176.90736022 Eh
Zero-point correction 0.250688 Eh
Thermal correction to Energy 0.268223 Eh
Thermal correction to Enthalpy 0.269167 Eh
Thermal correction to Gibbs Free Energy 0.205171 Eh
Sum of electronic and zero-point Energies -1176.656672 Eh
Sum of electronic and thermal Energies -1176.639138 Eh
Sum of electronic and thermal Enthalpies -1176.638193 Eh
Sum of electronic and thermal Free Energies -1176.702190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8717 5.3377 -0.0003 6.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9893 -133.3427 -160.8040 -8.7468 0.0032 0.0138

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