GENERAL INFO

Title: 000250223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157711
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: -1638.74656360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0921 -2.8822 0.7110 7.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1385 -156.5111 -159.1382 6.5846 -0.8439 6.9815

JOB |

Energies

Energy Value Units
SCF Done: -1638.74653968 Eh
Zero-point correction 0.284529 Eh
Thermal correction to Energy 0.306826 Eh
Thermal correction to Enthalpy 0.307770 Eh
Thermal correction to Gibbs Free Energy 0.230936 Eh
Sum of electronic and zero-point Energies -1638.462011 Eh
Sum of electronic and thermal Energies -1638.439714 Eh
Sum of electronic and thermal Enthalpies -1638.438770 Eh
Sum of electronic and thermal Free Energies -1638.515603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1985 2.4675 1.0944 7.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0042 -153.9017 -160.6028 3.8954 2.3550 -6.6050

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