GENERAL INFO

Title: 000170488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -962.911101431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3456 -1.9680 -0.2823 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0194 -79.9333 -83.4819 -13.4926 3.5163 1.8370

JOB |

Energies

Energy Value Units
SCF Done: -962.911063070 Eh
Zero-point correction 0.250121 Eh
Thermal correction to Energy 0.263474 Eh
Thermal correction to Enthalpy 0.264418 Eh
Thermal correction to Gibbs Free Energy 0.207456 Eh
Sum of electronic and zero-point Energies -962.660942 Eh
Sum of electronic and thermal Energies -962.647589 Eh
Sum of electronic and thermal Enthalpies -962.646645 Eh
Sum of electronic and thermal Free Energies -962.703607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 -1.9432 -0.2416 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5050 -77.3631 -83.5848 -12.5427 3.9807 1.6696

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