GENERAL INFO

Title: 000147500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80807
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: -1176.90814459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -5.2847 0.0028 5.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7972 -121.0352 -160.8185 0.0021 0.0056 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1176.90814460 Eh
Zero-point correction 0.250990 Eh
Thermal correction to Energy 0.268428 Eh
Thermal correction to Enthalpy 0.269372 Eh
Thermal correction to Gibbs Free Energy 0.205896 Eh
Sum of electronic and zero-point Energies -1176.657155 Eh
Sum of electronic and thermal Energies -1176.639716 Eh
Sum of electronic and thermal Enthalpies -1176.638772 Eh
Sum of electronic and thermal Free Energies -1176.702249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.2847 -0.0028 5.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7972 -120.4260 -160.8185 -0.0093 -0.0056 0.0068

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