GENERAL INFO

Title: 000012691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -651.023730024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3443 -1.8443 0.0005 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1074 -33.8000 -36.4425 1.8040 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -651.023719855 Eh
Zero-point correction 0.050902 Eh
Thermal correction to Energy 0.056706 Eh
Thermal correction to Enthalpy 0.057651 Eh
Thermal correction to Gibbs Free Energy 0.021149 Eh
Sum of electronic and zero-point Energies -650.972818 Eh
Sum of electronic and thermal Energies -650.967013 Eh
Sum of electronic and thermal Enthalpies -650.966069 Eh
Sum of electronic and thermal Free Energies -651.002571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6094 2.1994 0.0005 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1084 -32.6719 -36.4425 -1.1554 0.0016 0.0008

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