GENERAL INFO

Title: 000055979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 N 1 O 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: -900.446865735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2656 -2.4109 0.7692 3.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5958 -72.3839 -66.3272 -2.6234 3.6271 -0.8132

JOB |

Energies

Energy Value Units
SCF Done: -900.446858037 Eh
Zero-point correction 0.178927 Eh
Thermal correction to Energy 0.191220 Eh
Thermal correction to Enthalpy 0.192165 Eh
Thermal correction to Gibbs Free Energy 0.137528 Eh
Sum of electronic and zero-point Energies -900.267931 Eh
Sum of electronic and thermal Energies -900.255638 Eh
Sum of electronic and thermal Enthalpies -900.254693 Eh
Sum of electronic and thermal Free Energies -900.309330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3941 2.3829 -0.3567 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5335 -69.6952 -68.2393 -2.1415 -1.9709 3.1589

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