GENERAL INFO

Title: 000006566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3543
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: -653.465836928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9291 -1.4488 0.1531 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2604 -38.4806 -37.5308 -4.7928 -1.8116 -0.3191

JOB |

Energies

Energy Value Units
SCF Done: -653.465849420 Eh
Zero-point correction 0.097441 Eh
Thermal correction to Energy 0.103785 Eh
Thermal correction to Enthalpy 0.104729 Eh
Thermal correction to Gibbs Free Energy 0.067402 Eh
Sum of electronic and zero-point Energies -653.368408 Eh
Sum of electronic and thermal Energies -653.362064 Eh
Sum of electronic and thermal Enthalpies -653.361120 Eh
Sum of electronic and thermal Free Energies -653.398447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3278 2.0050 0.2458 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9701 -35.1925 -37.5405 -2.7656 1.6362 -0.3565

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