GENERAL INFO

Title: 000265492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClN2O4
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: -1600.83295640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9449 -4.7364 0.9679 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1026 -156.6520 -167.5100 -2.0973 -7.2799 -2.4837

JOB |

Energies

Energy Value Units
SCF Done: -1600.83293839 Eh
Zero-point correction 0.281760 Eh
Thermal correction to Energy 0.303431 Eh
Thermal correction to Enthalpy 0.304375 Eh
Thermal correction to Gibbs Free Energy 0.226932 Eh
Sum of electronic and zero-point Energies -1600.551178 Eh
Sum of electronic and thermal Energies -1600.529507 Eh
Sum of electronic and thermal Enthalpies -1600.528563 Eh
Sum of electronic and thermal Free Energies -1600.606006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0823 -4.7893 0.3918 4.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0665 -154.2835 -167.9219 -2.2073 -7.4906 -1.2812

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