GENERAL INFO

Title: 000137856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 O 1
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: -689.087438304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8832 -1.1212 0.0002 2.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7787 -38.7642 -43.7938 -1.4675 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -689.087450098 Eh
Zero-point correction 0.058763 Eh
Thermal correction to Energy 0.063700 Eh
Thermal correction to Enthalpy 0.064644 Eh
Thermal correction to Gibbs Free Energy 0.029855 Eh
Sum of electronic and zero-point Energies -689.028687 Eh
Sum of electronic and thermal Energies -689.023750 Eh
Sum of electronic and thermal Enthalpies -689.022806 Eh
Sum of electronic and thermal Free Energies -689.057596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9085 1.0778 0.0002 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1599 -38.6619 -43.7938 -0.9814 0.0004 -0.0002

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