GENERAL INFO

Title: 000017185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Cl 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: -813.831260515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9213 -2.1443 -0.8920 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2541 -73.6357 -71.2056 10.2764 4.6315 0.2152

JOB |

Energies

Energy Value Units
SCF Done: -813.831237271 Eh
Zero-point correction 0.260905 Eh
Thermal correction to Energy 0.274494 Eh
Thermal correction to Enthalpy 0.275438 Eh
Thermal correction to Gibbs Free Energy 0.218426 Eh
Sum of electronic and zero-point Energies -813.570332 Eh
Sum of electronic and thermal Energies -813.556744 Eh
Sum of electronic and thermal Enthalpies -813.555799 Eh
Sum of electronic and thermal Free Energies -813.612812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0234 2.1891 0.6347 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3191 -72.1482 -71.1501 -9.2901 -2.9852 0.9099

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