GENERAL INFO

Title: 000122938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91700
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: -691.480448980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0378 0.2502 2.2786 2.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2146 -40.0365 -42.9494 -5.3342 0.2295 -0.9616

JOB |

Energies

Energy Value Units
SCF Done: -691.480413390 Eh
Zero-point correction 0.101776 Eh
Thermal correction to Energy 0.109102 Eh
Thermal correction to Enthalpy 0.110047 Eh
Thermal correction to Gibbs Free Energy 0.069792 Eh
Sum of electronic and zero-point Energies -691.378638 Eh
Sum of electronic and thermal Energies -691.371311 Eh
Sum of electronic and thermal Enthalpies -691.370367 Eh
Sum of electronic and thermal Free Energies -691.410621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8227 0.4652 2.3322 2.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7214 -37.0440 -43.5973 -1.2835 0.5776 0.1139

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