GENERAL INFO

Title: 000198327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120393
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: -750.146003531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9435 0.2060 0.4254 2.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2668 -54.0057 -56.6641 0.8296 -1.0160 0.7764

JOB |

Energies

Energy Value Units
SCF Done: -750.145990862 Eh
Zero-point correction 0.172643 Eh
Thermal correction to Energy 0.181670 Eh
Thermal correction to Enthalpy 0.182614 Eh
Thermal correction to Gibbs Free Energy 0.137701 Eh
Sum of electronic and zero-point Energies -749.973348 Eh
Sum of electronic and thermal Energies -749.964321 Eh
Sum of electronic and thermal Enthalpies -749.963377 Eh
Sum of electronic and thermal Free Energies -750.008290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9592 0.2567 -0.2552 2.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6905 -53.9885 -56.8647 -0.8921 -1.5793 -0.7176

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