GENERAL INFO

Title: 000083318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55479
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: -845.155766319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6636 0.6291 -0.3054 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4524 -63.0634 -61.5058 -3.9099 -8.2077 0.2932

JOB |

Energies

Energy Value Units
SCF Done: -845.155789157 Eh
Zero-point correction 0.166120 Eh
Thermal correction to Energy 0.175240 Eh
Thermal correction to Enthalpy 0.176184 Eh
Thermal correction to Gibbs Free Energy 0.131006 Eh
Sum of electronic and zero-point Energies -844.989669 Eh
Sum of electronic and thermal Energies -844.980550 Eh
Sum of electronic and thermal Enthalpies -844.979605 Eh
Sum of electronic and thermal Free Energies -845.024783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6791 0.6334 0.0715 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9595 -63.0502 -60.0040 4.1903 -7.8984 -0.6540

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