GENERAL INFO

Title: 000079112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51631
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: -730.731213243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 1.8503 1.1240 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9781 -49.6460 -45.7518 2.3705 -0.3020 0.3261

JOB |

Energies

Energy Value Units
SCF Done: -730.731145313 Eh
Zero-point correction 0.131117 Eh
Thermal correction to Energy 0.138956 Eh
Thermal correction to Enthalpy 0.139901 Eh
Thermal correction to Gibbs Free Energy 0.098132 Eh
Sum of electronic and zero-point Energies -730.600028 Eh
Sum of electronic and thermal Energies -730.592189 Eh
Sum of electronic and thermal Enthalpies -730.591245 Eh
Sum of electronic and thermal Free Energies -730.633013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 1.7633 1.2569 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4551 -50.1106 -45.7106 3.9973 0.9006 -0.0502

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