GENERAL INFO

Title: 000295183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O4
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: -1409.22050968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8799 4.2042 1.3438 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0222 -133.9224 -128.6970 -11.5909 -7.4323 -0.1430

JOB |

Energies

Energy Value Units
SCF Done: -1409.22054215 Eh
Zero-point correction 0.226718 Eh
Thermal correction to Energy 0.244845 Eh
Thermal correction to Enthalpy 0.245790 Eh
Thermal correction to Gibbs Free Energy 0.177920 Eh
Sum of electronic and zero-point Energies -1408.993824 Eh
Sum of electronic and thermal Energies -1408.975697 Eh
Sum of electronic and thermal Enthalpies -1408.974753 Eh
Sum of electronic and thermal Free Energies -1409.042622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0642 -3.9030 1.8752 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7032 -132.7420 -131.4689 13.3053 0.0560 3.9590

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