GENERAL INFO

Title: 000213507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClN2O4
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: -1638.79827389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4682 -7.1349 -0.8379 7.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0768 -180.9948 -148.1790 -13.6649 -2.8167 17.3974

JOB |

Energies

Energy Value Units
SCF Done: -1638.79823232 Eh
Zero-point correction 0.284497 Eh
Thermal correction to Energy 0.306779 Eh
Thermal correction to Enthalpy 0.307723 Eh
Thermal correction to Gibbs Free Energy 0.230512 Eh
Sum of electronic and zero-point Energies -1638.513736 Eh
Sum of electronic and thermal Energies -1638.491454 Eh
Sum of electronic and thermal Enthalpies -1638.490510 Eh
Sum of electronic and thermal Free Energies -1638.567720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3475 5.8342 3.9983 7.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2464 -187.1675 -140.1769 16.2817 9.2637 -2.2925

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