GENERAL INFO

Title: 000045433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -750.107552324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5272 -0.8985 -0.7566 2.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8981 -55.7422 -57.6343 3.2736 -1.7358 1.4680

JOB |

Energies

Energy Value Units
SCF Done: -750.107553492 Eh
Zero-point correction 0.170605 Eh
Thermal correction to Energy 0.180315 Eh
Thermal correction to Enthalpy 0.181259 Eh
Thermal correction to Gibbs Free Energy 0.134605 Eh
Sum of electronic and zero-point Energies -749.936949 Eh
Sum of electronic and thermal Energies -749.927239 Eh
Sum of electronic and thermal Enthalpies -749.926294 Eh
Sum of electronic and thermal Free Energies -749.972949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5965 -0.5153 0.8711 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7868 -54.7264 -57.6571 -1.1158 -1.7770 -1.0381

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