GENERAL INFO

Title: 000095402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 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: -845.118237383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8712 0.2262 -0.1855 1.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7950 -66.9034 -57.6286 1.6978 -1.4984 -1.7996

JOB |

Energies

Energy Value Units
SCF Done: -845.118216279 Eh
Zero-point correction 0.161601 Eh
Thermal correction to Energy 0.172667 Eh
Thermal correction to Enthalpy 0.173612 Eh
Thermal correction to Gibbs Free Energy 0.123001 Eh
Sum of electronic and zero-point Energies -844.956615 Eh
Sum of electronic and thermal Energies -844.945549 Eh
Sum of electronic and thermal Enthalpies -844.944605 Eh
Sum of electronic and thermal Free Energies -844.995216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8721 -0.0161 -0.2856 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3085 -67.4670 -57.2198 1.3829 1.5257 0.0595

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