GENERAL INFO

Title: 000007474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 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: -895.590218107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4399 -0.0001 0.0080 3.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8863 -57.7028 -64.8557 0.0005 -0.0232 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -895.590218110 Eh
Zero-point correction 0.090391 Eh
Thermal correction to Energy 0.098634 Eh
Thermal correction to Enthalpy 0.099579 Eh
Thermal correction to Gibbs Free Energy 0.056211 Eh
Sum of electronic and zero-point Energies -895.499827 Eh
Sum of electronic and thermal Energies -895.491584 Eh
Sum of electronic and thermal Enthalpies -895.490639 Eh
Sum of electronic and thermal Free Energies -895.534007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4399 0.0001 0.0080 3.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6276 -57.7028 -64.8557 0.0001 0.0250 -0.0001

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