GENERAL INFO

Title: 000081122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50192
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: -770.028824338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9119 0.0034 1.5772 4.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7461 -59.0969 -52.3113 0.5207 -2.9893 -2.4425

JOB |

Energies

Energy Value Units
SCF Done: -770.028870303 Eh
Zero-point correction 0.161634 Eh
Thermal correction to Energy 0.169930 Eh
Thermal correction to Enthalpy 0.170874 Eh
Thermal correction to Gibbs Free Energy 0.128700 Eh
Sum of electronic and zero-point Energies -769.867237 Eh
Sum of electronic and thermal Energies -769.858940 Eh
Sum of electronic and thermal Enthalpies -769.857996 Eh
Sum of electronic and thermal Free Energies -769.900170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7918 -0.9890 1.5599 4.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3956 -59.1880 -52.3810 -0.6639 1.7011 3.3423

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