GENERAL INFO

Title: 000148904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -728.597811100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1433 -0.6818 -1.6673 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6645 -52.3459 -38.7096 2.7758 2.0657 -1.4735

JOB |

Energies

Energy Value Units
SCF Done: -728.597818440 Eh
Zero-point correction 0.101816 Eh
Thermal correction to Energy 0.109151 Eh
Thermal correction to Enthalpy 0.110095 Eh
Thermal correction to Gibbs Free Energy 0.069998 Eh
Sum of electronic and zero-point Energies -728.496002 Eh
Sum of electronic and thermal Energies -728.488667 Eh
Sum of electronic and thermal Enthalpies -728.487723 Eh
Sum of electronic and thermal Free Energies -728.527821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 0.4356 1.4589 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4607 -52.9452 -39.1687 -0.6530 -2.6771 -1.8694

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