GENERAL INFO

Title: 000081669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52807
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: -750.144027615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0377 -0.2880 0.3282 3.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8562 -54.6266 -56.9205 -0.9995 -1.3912 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -750.144006122 Eh
Zero-point correction 0.173176 Eh
Thermal correction to Energy 0.181356 Eh
Thermal correction to Enthalpy 0.182300 Eh
Thermal correction to Gibbs Free Energy 0.138790 Eh
Sum of electronic and zero-point Energies -749.970830 Eh
Sum of electronic and thermal Energies -749.962651 Eh
Sum of electronic and thermal Enthalpies -749.961706 Eh
Sum of electronic and thermal Free Energies -750.005216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0496 0.2157 0.2690 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8619 -54.5893 -56.9768 -0.4900 1.6665 -0.1150

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