GENERAL INFO

Title: 000238979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O4
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: -1334.33172211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2420 -0.5051 -1.6944 3.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1615 -131.0001 -121.7554 29.0664 -0.5930 4.8557

JOB |

Energies

Energy Value Units
SCF Done: -1334.33176830 Eh
Zero-point correction 0.238131 Eh
Thermal correction to Energy 0.256962 Eh
Thermal correction to Enthalpy 0.257906 Eh
Thermal correction to Gibbs Free Energy 0.187932 Eh
Sum of electronic and zero-point Energies -1334.093638 Eh
Sum of electronic and thermal Energies -1334.074806 Eh
Sum of electronic and thermal Enthalpies -1334.073862 Eh
Sum of electronic and thermal Free Energies -1334.143836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6840 -1.1897 2.2396 3.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4725 -114.7871 -122.4952 -29.2753 -10.6715 -2.3857

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