GENERAL INFO

Title: 000007290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4549
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: -728.600441868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0136 0.0944 -0.9570 2.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5449 -46.1950 -39.2204 -1.2685 -4.6676 1.5962

JOB |

Energies

Energy Value Units
SCF Done: -728.600438450 Eh
Zero-point correction 0.102004 Eh
Thermal correction to Energy 0.109166 Eh
Thermal correction to Enthalpy 0.110110 Eh
Thermal correction to Gibbs Free Energy 0.070283 Eh
Sum of electronic and zero-point Energies -728.498434 Eh
Sum of electronic and thermal Energies -728.491273 Eh
Sum of electronic and thermal Enthalpies -728.490329 Eh
Sum of electronic and thermal Free Energies -728.530155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7919 0.2146 1.3125 2.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7263 -46.3868 -37.7133 0.9296 -1.6383 -1.1608

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