GENERAL INFO

Title: 000292858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO
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: -844.928566418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1591 0.5289 0.0014 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9405 -54.6538 -69.0733 6.0741 -0.0002 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -844.928583903 Eh
Zero-point correction 0.147771 Eh
Thermal correction to Energy 0.157811 Eh
Thermal correction to Enthalpy 0.158755 Eh
Thermal correction to Gibbs Free Energy 0.112218 Eh
Sum of electronic and zero-point Energies -844.780812 Eh
Sum of electronic and thermal Energies -844.770773 Eh
Sum of electronic and thermal Enthalpies -844.769829 Eh
Sum of electronic and thermal Free Energies -844.816365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 0.8320 0.0000 2.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9813 -53.4389 -69.0731 3.7030 0.0002 -0.0011

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