GENERAL INFO

Title: 000155623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -652.223035987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6521 -1.9377 0.6456 3.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7867 -40.2372 -34.0965 1.5409 1.0652 0.4423

JOB |

Energies

Energy Value Units
SCF Done: -652.223040455 Eh
Zero-point correction 0.073985 Eh
Thermal correction to Energy 0.079646 Eh
Thermal correction to Enthalpy 0.080590 Eh
Thermal correction to Gibbs Free Energy 0.044690 Eh
Sum of electronic and zero-point Energies -652.149056 Eh
Sum of electronic and thermal Energies -652.143394 Eh
Sum of electronic and thermal Enthalpies -652.142450 Eh
Sum of electronic and thermal Free Energies -652.178350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5649 -2.0372 0.6898 3.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1071 -40.3468 -34.1216 2.2228 0.5082 1.0208

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