GENERAL INFO

Title: 000107385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 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: -770.034834823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3792 -2.5903 -1.1532 3.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7451 -56.6709 -58.4184 4.3986 -0.2146 -0.8959

JOB |

Energies

Energy Value Units
SCF Done: -770.034846532 Eh
Zero-point correction 0.157808 Eh
Thermal correction to Energy 0.168043 Eh
Thermal correction to Enthalpy 0.168987 Eh
Thermal correction to Gibbs Free Energy 0.121279 Eh
Sum of electronic and zero-point Energies -769.877039 Eh
Sum of electronic and thermal Energies -769.866804 Eh
Sum of electronic and thermal Enthalpies -769.865860 Eh
Sum of electronic and thermal Free Energies -769.913568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4482 2.5997 -0.9733 3.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7536 -56.3057 -58.0243 2.8240 0.5774 1.7726

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