GENERAL INFO

Title: 000079056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -574.895696601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9363 1.5123 0.0000 2.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4235 -25.5260 -25.1832 0.0674 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -574.895701939 Eh
Zero-point correction 0.040269 Eh
Thermal correction to Energy 0.044277 Eh
Thermal correction to Enthalpy 0.045221 Eh
Thermal correction to Gibbs Free Energy 0.014060 Eh
Sum of electronic and zero-point Energies -574.855433 Eh
Sum of electronic and thermal Energies -574.851425 Eh
Sum of electronic and thermal Enthalpies -574.850481 Eh
Sum of electronic and thermal Free Energies -574.881642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4535 -0.1298 0.0000 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7083 -24.1856 -25.1832 2.5821 0.0000 0.0000

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