GENERAL INFO

Title: 000135745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 Cl 1 N 2
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: -806.608728130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1092 -1.6711 1.5647 3.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0884 -62.1024 -66.6370 5.4981 4.8682 1.2726

JOB |

Energies

Energy Value Units
SCF Done: -806.608721138 Eh
Zero-point correction 0.209722 Eh
Thermal correction to Energy 0.222071 Eh
Thermal correction to Enthalpy 0.223015 Eh
Thermal correction to Gibbs Free Energy 0.168440 Eh
Sum of electronic and zero-point Energies -806.398999 Eh
Sum of electronic and thermal Energies -806.386651 Eh
Sum of electronic and thermal Enthalpies -806.385706 Eh
Sum of electronic and thermal Free Energies -806.440281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2907 1.5407 1.3062 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7842 -61.1827 -66.9288 3.4454 -5.7450 -1.6701

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