GENERAL INFO

Title: 000022466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -884.422232957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3180 -0.3113 -0.0037 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4995 -72.4415 -66.3614 1.8280 -0.1132 0.2060

JOB |

Energies

Energy Value Units
SCF Done: -884.422242584 Eh
Zero-point correction 0.190336 Eh
Thermal correction to Energy 0.202925 Eh
Thermal correction to Enthalpy 0.203869 Eh
Thermal correction to Gibbs Free Energy 0.149070 Eh
Sum of electronic and zero-point Energies -884.231907 Eh
Sum of electronic and thermal Energies -884.219318 Eh
Sum of electronic and thermal Enthalpies -884.218373 Eh
Sum of electronic and thermal Free Energies -884.273172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3283 0.0982 -0.0055 4.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2861 -72.6330 -66.3543 2.9932 0.0157 -0.0142

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