GENERAL INFO

Title: 000205913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClO
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: -1001.94382676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2668 -0.6700 -0.7793 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0391 -96.6291 -93.3175 4.3492 -3.9179 -0.2996

JOB |

Energies

Energy Value Units
SCF Done: -1001.94381754 Eh
Zero-point correction 0.259653 Eh
Thermal correction to Energy 0.275157 Eh
Thermal correction to Enthalpy 0.276101 Eh
Thermal correction to Gibbs Free Energy 0.215175 Eh
Sum of electronic and zero-point Energies -1001.684164 Eh
Sum of electronic and thermal Energies -1001.668661 Eh
Sum of electronic and thermal Enthalpies -1001.667717 Eh
Sum of electronic and thermal Free Energies -1001.728643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2998 0.2727 0.8761 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8649 -95.5603 -93.4075 -4.1035 3.3857 -0.8774

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