GENERAL INFO

Title: 000219645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12ClNO
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: -825.329391975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8648 -0.4576 1.4897 2.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2575 -66.3432 -65.7821 -2.4917 -0.0376 5.6276

JOB |

Energies

Energy Value Units
SCF Done: -825.329369803 Eh
Zero-point correction 0.175900 Eh
Thermal correction to Energy 0.187022 Eh
Thermal correction to Enthalpy 0.187966 Eh
Thermal correction to Gibbs Free Energy 0.136505 Eh
Sum of electronic and zero-point Energies -825.153470 Eh
Sum of electronic and thermal Energies -825.142348 Eh
Sum of electronic and thermal Enthalpies -825.141404 Eh
Sum of electronic and thermal Free Energies -825.192865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6290 -1.4587 1.0598 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4288 -72.6441 -61.1781 -0.5482 -1.8617 2.9088

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