GENERAL INFO

Title: 000006659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 O 2
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: -765.442235827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8382 -3.0617 -0.0004 3.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9127 -49.9682 -48.1074 -2.0536 -0.0012 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -765.442232515 Eh
Zero-point correction 0.082959 Eh
Thermal correction to Energy 0.090883 Eh
Thermal correction to Enthalpy 0.091828 Eh
Thermal correction to Gibbs Free Energy 0.049555 Eh
Sum of electronic and zero-point Energies -765.359274 Eh
Sum of electronic and thermal Energies -765.351349 Eh
Sum of electronic and thermal Enthalpies -765.350405 Eh
Sum of electronic and thermal Free Energies -765.392677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1917 2.8196 -0.0004 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2747 -48.8817 -48.1072 -2.1966 0.0010 0.0000

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