GENERAL INFO

Title: 000018150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -730.760198082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5258 -2.7724 -0.9707 4.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9853 -50.1721 -47.9736 3.2354 0.7984 -0.8201

JOB |

Energies

Energy Value Units
SCF Done: -730.760205242 Eh
Zero-point correction 0.133118 Eh
Thermal correction to Energy 0.140442 Eh
Thermal correction to Enthalpy 0.141386 Eh
Thermal correction to Gibbs Free Energy 0.100132 Eh
Sum of electronic and zero-point Energies -730.627088 Eh
Sum of electronic and thermal Energies -730.619763 Eh
Sum of electronic and thermal Enthalpies -730.618819 Eh
Sum of electronic and thermal Free Energies -730.660073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5903 2.7296 0.8475 4.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1378 -50.0481 -47.8382 -2.0271 -0.1291 -0.5756

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