GENERAL INFO

Title: 000008492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8662
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: -950.891939024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2414 -2.9768 0.0005 7.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4793 -65.7052 -72.0987 5.3867 0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -950.891943176 Eh
Zero-point correction 0.107457 Eh
Thermal correction to Energy 0.117037 Eh
Thermal correction to Enthalpy 0.117981 Eh
Thermal correction to Gibbs Free Energy 0.071957 Eh
Sum of electronic and zero-point Energies -950.784487 Eh
Sum of electronic and thermal Energies -950.774906 Eh
Sum of electronic and thermal Enthalpies -950.773962 Eh
Sum of electronic and thermal Free Energies -950.819986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7263 4.0074 0.0005 7.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9144 -62.8994 -72.0991 4.1415 -0.0014 -0.0001

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