GENERAL INFO

Title: 000006367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -613.028296728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8326 2.8045 0.0005 3.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1217 -31.1934 -29.4583 2.3631 0.0062 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -613.028303512 Eh
Zero-point correction 0.046157 Eh
Thermal correction to Energy 0.050886 Eh
Thermal correction to Enthalpy 0.051831 Eh
Thermal correction to Gibbs Free Energy 0.018220 Eh
Sum of electronic and zero-point Energies -612.982146 Eh
Sum of electronic and thermal Energies -612.977417 Eh
Sum of electronic and thermal Enthalpies -612.976473 Eh
Sum of electronic and thermal Free Energies -613.010084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9865 -2.6976 0.0001 3.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4153 -31.9463 -29.4584 3.1984 -0.0002 -0.0007

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