GENERAL INFO

Title: 000282835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClO2
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: -843.962999299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2652 3.2096 -0.0012 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9895 -63.5341 -60.4179 6.6316 -0.0023 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -843.963010571 Eh
Zero-point correction 0.138898 Eh
Thermal correction to Energy 0.149612 Eh
Thermal correction to Enthalpy 0.150557 Eh
Thermal correction to Gibbs Free Energy 0.101457 Eh
Sum of electronic and zero-point Energies -843.824113 Eh
Sum of electronic and thermal Energies -843.813398 Eh
Sum of electronic and thermal Enthalpies -843.812454 Eh
Sum of electronic and thermal Free Energies -843.861554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 3.1847 0.0002 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6998 -61.9023 -60.4180 6.8012 -0.0007 0.0009

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