GENERAL INFO

Title: 000010337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7677
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: -728.598572226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.4200 1.3664 1.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6245 -41.1501 -43.5312 -0.0158 0.0004 -1.4398

JOB |

Energies

Energy Value Units
SCF Done: -728.598575548 Eh
Zero-point correction 0.101722 Eh
Thermal correction to Energy 0.109093 Eh
Thermal correction to Enthalpy 0.110037 Eh
Thermal correction to Gibbs Free Energy 0.069910 Eh
Sum of electronic and zero-point Energies -728.496853 Eh
Sum of electronic and thermal Energies -728.489482 Eh
Sum of electronic and thermal Enthalpies -728.488538 Eh
Sum of electronic and thermal Free Energies -728.528665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.3310 1.3907 1.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6245 -41.3056 -43.5499 0.0006 0.0043 -1.6394

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