GENERAL INFO

Title: 000024360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1180.66591599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5993 -0.3467 -2.7977 7.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5815 -153.4381 -154.0851 -6.8977 15.2399 -1.8191

JOB |

Energies

Energy Value Units
SCF Done: -1180.66590418 Eh
Zero-point correction 0.318322 Eh
Thermal correction to Energy 0.339307 Eh
Thermal correction to Enthalpy 0.340251 Eh
Thermal correction to Gibbs Free Energy 0.269107 Eh
Sum of electronic and zero-point Energies -1180.347582 Eh
Sum of electronic and thermal Energies -1180.326597 Eh
Sum of electronic and thermal Enthalpies -1180.325653 Eh
Sum of electronic and thermal Free Energies -1180.396797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5914 0.3060 2.8208 7.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5949 -153.9483 -154.0560 5.8622 -15.1508 -1.2182

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