GENERAL INFO

Title: 000033574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21753
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: -774.585386854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 -2.3575 0.8049 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2747 -69.7070 -64.8842 -1.1001 0.7999 0.9042

JOB |

Energies

Energy Value Units
SCF Done: -774.585377254 Eh
Zero-point correction 0.232255 Eh
Thermal correction to Energy 0.244683 Eh
Thermal correction to Enthalpy 0.245628 Eh
Thermal correction to Gibbs Free Energy 0.192475 Eh
Sum of electronic and zero-point Energies -774.353122 Eh
Sum of electronic and thermal Energies -774.340694 Eh
Sum of electronic and thermal Enthalpies -774.339750 Eh
Sum of electronic and thermal Free Energies -774.392902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -2.4639 0.3589 2.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3048 -68.7529 -64.6701 -1.1214 0.5578 -0.2670

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