GENERAL INFO

Title: 000030201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20963
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: -651.034580797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1756 1.6552 -0.0010 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8164 -32.1136 -36.7157 1.4337 -0.0016 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -651.034580105 Eh
Zero-point correction 0.050962 Eh
Thermal correction to Energy 0.056391 Eh
Thermal correction to Enthalpy 0.057335 Eh
Thermal correction to Gibbs Free Energy 0.021802 Eh
Sum of electronic and zero-point Energies -650.983618 Eh
Sum of electronic and thermal Energies -650.978189 Eh
Sum of electronic and thermal Enthalpies -650.977245 Eh
Sum of electronic and thermal Free Energies -651.012778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1210 1.7246 0.0000 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0404 -32.1439 -36.7157 -2.8063 -0.0001 0.0000

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