GENERAL INFO

Title: 000079342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51423
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: -750.154503982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2847 0.0000 1.3832 1.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5322 -53.8644 -58.7394 0.0001 6.4178 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -750.154473315 Eh
Zero-point correction 0.173642 Eh
Thermal correction to Energy 0.181928 Eh
Thermal correction to Enthalpy 0.182872 Eh
Thermal correction to Gibbs Free Energy 0.140710 Eh
Sum of electronic and zero-point Energies -749.980831 Eh
Sum of electronic and thermal Energies -749.972546 Eh
Sum of electronic and thermal Enthalpies -749.971602 Eh
Sum of electronic and thermal Free Energies -750.013763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4366 0.0000 1.2255 1.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2305 -53.8634 -56.9134 0.0000 5.6166 0.0000

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