GENERAL INFO

Title: 000079234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 3 N 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: -1720.57781159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 -0.2635 -0.7077 1.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2666 -83.3771 -85.2547 -3.2290 -1.6020 0.9813

JOB |

Energies

Energy Value Units
SCF Done: -1720.57779401 Eh
Zero-point correction 0.102861 Eh
Thermal correction to Energy 0.113945 Eh
Thermal correction to Enthalpy 0.114889 Eh
Thermal correction to Gibbs Free Energy 0.064835 Eh
Sum of electronic and zero-point Energies -1720.474933 Eh
Sum of electronic and thermal Energies -1720.463849 Eh
Sum of electronic and thermal Enthalpies -1720.462905 Eh
Sum of electronic and thermal Free Energies -1720.512959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9825 -0.3173 0.7064 1.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4905 -83.0039 -85.2521 3.0722 -1.5932 -1.1023

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