GENERAL INFO

Title: 000147646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80699
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: -726.176384531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8850 -0.0025 1.5274 2.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7934 -49.0445 -39.1412 0.0016 0.6219 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -726.176397222 Eh
Zero-point correction 0.054340 Eh
Thermal correction to Energy 0.061040 Eh
Thermal correction to Enthalpy 0.061985 Eh
Thermal correction to Gibbs Free Energy 0.022165 Eh
Sum of electronic and zero-point Energies -726.122057 Eh
Sum of electronic and thermal Energies -726.115357 Eh
Sum of electronic and thermal Enthalpies -726.114413 Eh
Sum of electronic and thermal Free Energies -726.154233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7538 -0.0207 1.6762 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5172 -49.0444 -37.9428 0.0068 1.4265 0.0147

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