GENERAL INFO

Title: 000245927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152045
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: -950.933566727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6999 0.3459 0.0006 2.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7907 -73.0550 -68.7880 -1.3721 -0.0017 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -950.933537040 Eh
Zero-point correction 0.105695 Eh
Thermal correction to Energy 0.115917 Eh
Thermal correction to Enthalpy 0.116861 Eh
Thermal correction to Gibbs Free Energy 0.068386 Eh
Sum of electronic and zero-point Energies -950.827843 Eh
Sum of electronic and thermal Energies -950.817620 Eh
Sum of electronic and thermal Enthalpies -950.816676 Eh
Sum of electronic and thermal Free Energies -950.865151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7215 0.0412 0.0000 2.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0672 -73.2580 -68.7879 -0.8965 -0.0004 -0.0005

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