GENERAL INFO

Title: 000077248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48170
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: -746.571217986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7184 -0.5115 -0.0401 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1915 -49.3064 -55.7429 -0.7180 0.1901 0.0486

JOB |

Energies

Energy Value Units
SCF Done: -746.571244805 Eh
Zero-point correction 0.104178 Eh
Thermal correction to Energy 0.111635 Eh
Thermal correction to Enthalpy 0.112579 Eh
Thermal correction to Gibbs Free Energy 0.070826 Eh
Sum of electronic and zero-point Energies -746.467066 Eh
Sum of electronic and thermal Energies -746.459610 Eh
Sum of electronic and thermal Enthalpies -746.458666 Eh
Sum of electronic and thermal Free Energies -746.500419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5868 -1.2188 0.0579 4.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5981 -50.0268 -55.7411 1.9416 0.1945 -0.0815

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