GENERAL INFO

Title: 000011734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -727.430057908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 1.9082 0.7984 2.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3724 -40.5129 -47.5287 -3.5450 3.1074 0.2420

JOB |

Energies

Energy Value Units
SCF Done: -727.430053822 Eh
Zero-point correction 0.078886 Eh
Thermal correction to Energy 0.085702 Eh
Thermal correction to Enthalpy 0.086646 Eh
Thermal correction to Gibbs Free Energy 0.047280 Eh
Sum of electronic and zero-point Energies -727.351167 Eh
Sum of electronic and thermal Energies -727.344352 Eh
Sum of electronic and thermal Enthalpies -727.343407 Eh
Sum of electronic and thermal Free Energies -727.382774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8883 0.7081 -1.8975 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5608 -41.2521 -44.5030 5.6021 1.2832 -3.2278

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