GENERAL INFO

Title: 000011123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 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: -1205.96221767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8267 2.5772 0.0014 3.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9534 -59.1355 -70.3507 4.0000 0.0044 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1205.96221417 Eh
Zero-point correction 0.096045 Eh
Thermal correction to Energy 0.104448 Eh
Thermal correction to Enthalpy 0.105393 Eh
Thermal correction to Gibbs Free Energy 0.062266 Eh
Sum of electronic and zero-point Energies -1205.866170 Eh
Sum of electronic and thermal Energies -1205.857766 Eh
Sum of electronic and thermal Enthalpies -1205.856822 Eh
Sum of electronic and thermal Free Energies -1205.899948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6027 2.8028 0.0014 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1955 -56.9108 -70.3503 4.5782 0.0042 0.0031

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