GENERAL INFO

Title: 000228008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142692
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: -922.488925543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7149 -1.3083 -1.8612 4.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4881 -71.7396 -74.2168 -4.3514 -5.9362 -1.9512

JOB |

Energies

Energy Value Units
SCF Done: -922.488850900 Eh
Zero-point correction 0.199030 Eh
Thermal correction to Energy 0.210575 Eh
Thermal correction to Enthalpy 0.211519 Eh
Thermal correction to Gibbs Free Energy 0.157014 Eh
Sum of electronic and zero-point Energies -922.289821 Eh
Sum of electronic and thermal Energies -922.278276 Eh
Sum of electronic and thermal Enthalpies -922.277332 Eh
Sum of electronic and thermal Free Energies -922.331837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6505 -1.8252 -1.5225 4.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8506 -73.1010 -73.3506 -5.0243 -4.2323 -2.4523

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