GENERAL INFO

Title: 000075954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47667
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: -770.033825212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -3.6452 0.8290 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6528 -60.9613 -59.7064 -0.0051 -0.0018 0.1831

JOB |

Energies

Energy Value Units
SCF Done: -770.033740255 Eh
Zero-point correction 0.157762 Eh
Thermal correction to Energy 0.168121 Eh
Thermal correction to Enthalpy 0.169065 Eh
Thermal correction to Gibbs Free Energy 0.119407 Eh
Sum of electronic and zero-point Energies -769.875978 Eh
Sum of electronic and thermal Energies -769.865619 Eh
Sum of electronic and thermal Enthalpies -769.864675 Eh
Sum of electronic and thermal Free Energies -769.914333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -3.4155 -1.5194 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6531 -58.9962 -60.1063 0.0088 -0.0016 -0.3154

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