GENERAL INFO

Title: 000290309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClO2
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: -922.383331065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4405 0.2685 0.2831 2.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7197 -76.4561 -69.5862 0.8336 -0.5151 -2.9949

JOB |

Energies

Energy Value Units
SCF Done: -922.383328143 Eh
Zero-point correction 0.192516 Eh
Thermal correction to Energy 0.206281 Eh
Thermal correction to Enthalpy 0.207225 Eh
Thermal correction to Gibbs Free Energy 0.150995 Eh
Sum of electronic and zero-point Energies -922.190813 Eh
Sum of electronic and thermal Energies -922.177047 Eh
Sum of electronic and thermal Enthalpies -922.176103 Eh
Sum of electronic and thermal Free Energies -922.232333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4305 -0.1168 -0.4341 2.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0032 -76.7034 -69.6070 -0.6504 0.9433 -2.8506

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