GENERAL INFO

Title: 000181530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -653.462517581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9042 -0.0180 -1.7554 1.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5692 -44.3148 -36.8899 5.0850 0.2671 1.9945

JOB |

Energies

Energy Value Units
SCF Done: -653.462528231 Eh
Zero-point correction 0.097296 Eh
Thermal correction to Energy 0.103808 Eh
Thermal correction to Enthalpy 0.104752 Eh
Thermal correction to Gibbs Free Energy 0.067038 Eh
Sum of electronic and zero-point Energies -653.365233 Eh
Sum of electronic and thermal Energies -653.358721 Eh
Sum of electronic and thermal Enthalpies -653.357776 Eh
Sum of electronic and thermal Free Energies -653.395490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1584 0.1634 -1.5909 1.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1925 -36.4822 -35.1971 2.0599 4.3557 0.8264

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