GENERAL INFO

Title: 000202852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121054
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: -750.152515076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6270 0.0031 0.8717 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0375 -57.8232 -54.2708 3.6402 -6.4551 2.0974

JOB |

Energies

Energy Value Units
SCF Done: -750.152506179 Eh
Zero-point correction 0.173763 Eh
Thermal correction to Energy 0.182593 Eh
Thermal correction to Enthalpy 0.183538 Eh
Thermal correction to Gibbs Free Energy 0.138570 Eh
Sum of electronic and zero-point Energies -749.978743 Eh
Sum of electronic and thermal Energies -749.969913 Eh
Sum of electronic and thermal Enthalpies -749.968969 Eh
Sum of electronic and thermal Free Energies -750.013936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6732 -0.0464 0.7778 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4268 -57.6350 -53.4742 3.4919 5.5676 -1.8046

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