GENERAL INFO

Title: 000011735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -726.202213681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 0.3973 0.0000 0.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1063 -39.7604 -42.1757 -8.6765 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -726.202186060 Eh
Zero-point correction 0.055567 Eh
Thermal correction to Energy 0.061677 Eh
Thermal correction to Enthalpy 0.062621 Eh
Thermal correction to Gibbs Free Energy 0.024907 Eh
Sum of electronic and zero-point Energies -726.146619 Eh
Sum of electronic and thermal Energies -726.140510 Eh
Sum of electronic and thermal Enthalpies -726.139565 Eh
Sum of electronic and thermal Free Energies -726.177279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0844 0.3885 0.0000 0.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3601 -35.3453 -42.1755 7.5752 -0.0001 0.0000

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