GENERAL INFO

Title: 000233505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2O2
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: -1222.15484728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8854 1.5020 1.5812 5.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6843 -100.3241 -118.4885 -12.5652 -12.4155 3.6868

JOB |

Energies

Energy Value Units
SCF Done: -1222.15484985 Eh
Zero-point correction 0.238178 Eh
Thermal correction to Energy 0.254544 Eh
Thermal correction to Enthalpy 0.255488 Eh
Thermal correction to Gibbs Free Energy 0.191952 Eh
Sum of electronic and zero-point Energies -1221.916671 Eh
Sum of electronic and thermal Energies -1221.900306 Eh
Sum of electronic and thermal Enthalpies -1221.899361 Eh
Sum of electronic and thermal Free Energies -1221.962898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5416 2.4178 -1.4658 5.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3405 -105.7780 -115.5390 7.2767 -15.0066 -2.9018

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