GENERAL INFO

Title: 000007812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5820
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: -746.581121007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4780 0.0000 0.0002 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0102 -45.7876 -58.8680 0.0000 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -746.581121004 Eh
Zero-point correction 0.105324 Eh
Thermal correction to Energy 0.112628 Eh
Thermal correction to Enthalpy 0.113572 Eh
Thermal correction to Gibbs Free Energy 0.073613 Eh
Sum of electronic and zero-point Energies -746.475797 Eh
Sum of electronic and thermal Energies -746.468493 Eh
Sum of electronic and thermal Enthalpies -746.467549 Eh
Sum of electronic and thermal Free Energies -746.507508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4780 0.0000 0.0002 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5372 -45.7876 -58.8680 0.0000 -0.0008 0.0000

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