GENERAL INFO

Title: 000085896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1077.07827224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6137 2.5461 2.3007 4.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1448 -100.2999 -93.2931 3.5974 1.8514 -2.4804

JOB |

Energies

Energy Value Units
SCF Done: -1077.07818009 Eh
Zero-point correction 0.261181 Eh
Thermal correction to Energy 0.277846 Eh
Thermal correction to Enthalpy 0.278790 Eh
Thermal correction to Gibbs Free Energy 0.217293 Eh
Sum of electronic and zero-point Energies -1076.816999 Eh
Sum of electronic and thermal Energies -1076.800334 Eh
Sum of electronic and thermal Enthalpies -1076.799390 Eh
Sum of electronic and thermal Free Energies -1076.860887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6861 2.0649 -2.6429 4.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1606 -100.1116 -93.5772 -4.3155 2.1356 2.7623

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