GENERAL INFO

Title: 000092290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 1 O 1
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: -1281.04094343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0934 -0.2030 -0.8043 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7170 -64.8403 -74.5213 2.3005 4.3200 -2.1378

JOB |

Energies

Energy Value Units
SCF Done: -1281.04094199 Eh
Zero-point correction 0.098929 Eh
Thermal correction to Energy 0.108539 Eh
Thermal correction to Enthalpy 0.109484 Eh
Thermal correction to Gibbs Free Energy 0.063144 Eh
Sum of electronic and zero-point Energies -1280.942013 Eh
Sum of electronic and thermal Energies -1280.932403 Eh
Sum of electronic and thermal Enthalpies -1280.931458 Eh
Sum of electronic and thermal Free Energies -1280.977798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1140 0.2225 0.6858 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4544 -64.8614 -74.7828 -1.9248 -4.4762 -2.2501

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