GENERAL INFO

Title: 000007240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 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: -746.583646024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 2.1833 0.0005 2.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0408 -44.6845 -58.9112 5.1257 0.0014 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -746.583646823 Eh
Zero-point correction 0.105707 Eh
Thermal correction to Energy 0.112823 Eh
Thermal correction to Enthalpy 0.113767 Eh
Thermal correction to Gibbs Free Energy 0.074244 Eh
Sum of electronic and zero-point Energies -746.477939 Eh
Sum of electronic and thermal Energies -746.470824 Eh
Sum of electronic and thermal Enthalpies -746.469880 Eh
Sum of electronic and thermal Free Energies -746.509403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8227 2.0433 0.0005 2.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5894 -42.3267 -58.9110 2.6205 0.0007 0.0022

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