GENERAL INFO

Title: 000231593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18ClN
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: -829.846490748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 -2.5229 0.6320 2.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1468 -74.0650 -70.5658 6.0581 0.2965 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -829.846507220 Eh
Zero-point correction 0.248634 Eh
Thermal correction to Energy 0.261896 Eh
Thermal correction to Enthalpy 0.262840 Eh
Thermal correction to Gibbs Free Energy 0.208362 Eh
Sum of electronic and zero-point Energies -829.597874 Eh
Sum of electronic and thermal Energies -829.584611 Eh
Sum of electronic and thermal Enthalpies -829.583667 Eh
Sum of electronic and thermal Free Energies -829.638145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9806 -2.0192 0.4981 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2621 -69.5217 -70.6307 4.8918 0.6108 0.2557

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