GENERAL INFO

Title: 000074218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 O 2
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: -950.895078062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9125 -2.6746 -0.0004 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3094 -57.1562 -72.1001 3.9567 0.0031 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -950.895077244 Eh
Zero-point correction 0.107369 Eh
Thermal correction to Energy 0.116727 Eh
Thermal correction to Enthalpy 0.117671 Eh
Thermal correction to Gibbs Free Energy 0.072170 Eh
Sum of electronic and zero-point Energies -950.787708 Eh
Sum of electronic and thermal Energies -950.778351 Eh
Sum of electronic and thermal Enthalpies -950.777406 Eh
Sum of electronic and thermal Free Energies -950.822907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9019 2.6860 -0.0004 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3010 -57.3324 -72.1001 5.0893 -0.0028 0.0117

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