GENERAL INFO

Title: 000079103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -848.535912808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8785 -3.5257 -0.8911 3.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0246 -74.2789 -72.6224 4.7701 1.2074 -0.0582

JOB |

Energies

Energy Value Units
SCF Done: -848.535869533 Eh
Zero-point correction 0.213539 Eh
Thermal correction to Energy 0.226694 Eh
Thermal correction to Enthalpy 0.227638 Eh
Thermal correction to Gibbs Free Energy 0.171062 Eh
Sum of electronic and zero-point Energies -848.322331 Eh
Sum of electronic and thermal Energies -848.309175 Eh
Sum of electronic and thermal Enthalpies -848.308231 Eh
Sum of electronic and thermal Free Energies -848.364808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1079 -3.2478 -1.4902 3.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4095 -72.0422 -72.9438 4.2616 1.8354 -0.1323

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