GENERAL INFO

Title: 000016876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12113
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: -774.578539896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6858 0.3040 -1.0147 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1693 -64.9449 -65.0973 -1.0666 3.0921 0.0932

JOB |

Energies

Energy Value Units
SCF Done: -774.578537937 Eh
Zero-point correction 0.233044 Eh
Thermal correction to Energy 0.245255 Eh
Thermal correction to Enthalpy 0.246199 Eh
Thermal correction to Gibbs Free Energy 0.193247 Eh
Sum of electronic and zero-point Energies -774.345494 Eh
Sum of electronic and thermal Energies -774.333283 Eh
Sum of electronic and thermal Enthalpies -774.332338 Eh
Sum of electronic and thermal Free Energies -774.385291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7003 0.2734 0.9848 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6551 -64.9195 -64.9536 0.6960 2.3147 -0.0318

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