GENERAL INFO

Title: 000142015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Cl 1 O 2
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: -807.083672799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2323 0.6133 -0.3865 1.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1241 -51.4482 -56.1296 0.2957 -9.2886 0.6668

JOB |

Energies

Energy Value Units
SCF Done: -807.083689810 Eh
Zero-point correction 0.156588 Eh
Thermal correction to Energy 0.167070 Eh
Thermal correction to Enthalpy 0.168014 Eh
Thermal correction to Gibbs Free Energy 0.119290 Eh
Sum of electronic and zero-point Energies -806.927101 Eh
Sum of electronic and thermal Energies -806.916620 Eh
Sum of electronic and thermal Enthalpies -806.915676 Eh
Sum of electronic and thermal Free Energies -806.964400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1817 -0.6900 -0.4142 1.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6205 -51.6529 -54.7898 0.9354 8.9655 -0.7292

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