GENERAL INFO

Title: 000229037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO
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: -848.485856286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0632 -0.5446 0.2397 0.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1338 -71.4466 -73.5112 3.2489 3.9334 -5.5649

JOB |

Energies

Energy Value Units
SCF Done: -848.485838443 Eh
Zero-point correction 0.213742 Eh
Thermal correction to Energy 0.226201 Eh
Thermal correction to Enthalpy 0.227145 Eh
Thermal correction to Gibbs Free Energy 0.174691 Eh
Sum of electronic and zero-point Energies -848.272097 Eh
Sum of electronic and thermal Energies -848.259638 Eh
Sum of electronic and thermal Enthalpies -848.258693 Eh
Sum of electronic and thermal Free Energies -848.311147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 -0.4889 -0.3362 0.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3088 -73.1519 -71.4905 -4.0655 3.4068 5.5060

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