GENERAL INFO

Title: 000147501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80813
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: -1179.31654783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9734 5.5705 -0.5869 9.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6040 -147.2387 -154.9683 4.1615 4.6873 6.3719

JOB |

Energies

Energy Value Units
SCF Done: -1179.31658627 Eh
Zero-point correction 0.297524 Eh
Thermal correction to Energy 0.317060 Eh
Thermal correction to Enthalpy 0.318004 Eh
Thermal correction to Gibbs Free Energy 0.249617 Eh
Sum of electronic and zero-point Energies -1179.019062 Eh
Sum of electronic and thermal Energies -1178.999527 Eh
Sum of electronic and thermal Enthalpies -1178.998583 Eh
Sum of electronic and thermal Free Energies -1179.066969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0314 5.4837 -0.6119 9.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1868 -146.7217 -153.7890 2.6519 4.9330 6.7291

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