GENERAL INFO

Title: 000010699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6438
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: -1281.09625414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 -4.6807 -0.2598 4.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3916 -59.2005 -73.9680 6.9054 1.5848 -0.9177

JOB |

Energies

Energy Value Units
SCF Done: -1281.09632453 Eh
Zero-point correction 0.098914 Eh
Thermal correction to Energy 0.108088 Eh
Thermal correction to Enthalpy 0.109032 Eh
Thermal correction to Gibbs Free Energy 0.064033 Eh
Sum of electronic and zero-point Energies -1280.997411 Eh
Sum of electronic and thermal Energies -1280.988237 Eh
Sum of electronic and thermal Enthalpies -1280.987293 Eh
Sum of electronic and thermal Free Energies -1281.032292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1105 4.7755 0.2380 4.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2678 -54.9286 -73.9148 -4.0252 -1.6660 -0.5868

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