GENERAL INFO

Title: 000297601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN2O2
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: -950.846027494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5505 -0.9607 -0.0324 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7798 -64.0255 -72.0672 4.3091 0.4592 -0.5210

JOB |

Energies

Energy Value Units
SCF Done: -950.846025984 Eh
Zero-point correction 0.104359 Eh
Thermal correction to Energy 0.114040 Eh
Thermal correction to Enthalpy 0.114985 Eh
Thermal correction to Gibbs Free Energy 0.068248 Eh
Sum of electronic and zero-point Energies -950.741667 Eh
Sum of electronic and thermal Energies -950.731986 Eh
Sum of electronic and thermal Enthalpies -950.731041 Eh
Sum of electronic and thermal Free Energies -950.777778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5009 1.0372 0.0062 1.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5263 -64.5887 -72.0630 5.7771 0.0266 0.0080

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