GENERAL INFO

Title: 000083529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -886.588052239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0578 1.1054 1.0693 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5034 -76.3929 -75.6227 -2.1820 -1.6645 -3.7407

JOB |

Energies

Energy Value Units
SCF Done: -886.588046464 Eh
Zero-point correction 0.222779 Eh
Thermal correction to Energy 0.233775 Eh
Thermal correction to Enthalpy 0.234719 Eh
Thermal correction to Gibbs Free Energy 0.185019 Eh
Sum of electronic and zero-point Energies -886.365267 Eh
Sum of electronic and thermal Energies -886.354272 Eh
Sum of electronic and thermal Enthalpies -886.353328 Eh
Sum of electronic and thermal Free Energies -886.403028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9704 1.2392 -1.1650 3.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0852 -76.5903 -75.4345 2.3807 -1.6525 3.7161

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