GENERAL INFO

Title: 000012347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -774.585388203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 -2.3870 -0.8399 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7290 -68.3394 -64.6040 7.3795 2.9219 -0.1837

JOB |

Energies

Energy Value Units
SCF Done: -774.585357144 Eh
Zero-point correction 0.232359 Eh
Thermal correction to Energy 0.244717 Eh
Thermal correction to Enthalpy 0.245661 Eh
Thermal correction to Gibbs Free Energy 0.192374 Eh
Sum of electronic and zero-point Energies -774.352998 Eh
Sum of electronic and thermal Energies -774.340641 Eh
Sum of electronic and thermal Enthalpies -774.339696 Eh
Sum of electronic and thermal Free Energies -774.392984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6632 -2.4334 0.5667 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1655 -66.7890 -64.4975 -6.7711 1.8266 -0.6360

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