GENERAL INFO

Title: 000053267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -691.490582857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 -0.5583 1.5193 2.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0092 -49.8820 -40.3873 -3.6424 -0.6405 -1.0059

JOB |

Energies

Energy Value Units
SCF Done: -691.490614867 Eh
Zero-point correction 0.102182 Eh
Thermal correction to Energy 0.109344 Eh
Thermal correction to Enthalpy 0.110288 Eh
Thermal correction to Gibbs Free Energy 0.070603 Eh
Sum of electronic and zero-point Energies -691.388433 Eh
Sum of electronic and thermal Energies -691.381271 Eh
Sum of electronic and thermal Enthalpies -691.380327 Eh
Sum of electronic and thermal Free Energies -691.420012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5229 -0.2994 1.4750 2.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3968 -50.7686 -40.3642 -2.3950 -0.1616 -1.5958

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