GENERAL INFO

Title: 000070762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -812.641124091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5713 -1.1855 0.5786 2.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7607 -70.1974 -69.5176 4.9455 -2.6061 0.1863

JOB |

Energies

Energy Value Units
SCF Done: -812.641064848 Eh
Zero-point correction 0.242060 Eh
Thermal correction to Energy 0.253191 Eh
Thermal correction to Enthalpy 0.254135 Eh
Thermal correction to Gibbs Free Energy 0.203875 Eh
Sum of electronic and zero-point Energies -812.399005 Eh
Sum of electronic and thermal Energies -812.387874 Eh
Sum of electronic and thermal Enthalpies -812.386930 Eh
Sum of electronic and thermal Free Energies -812.437190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6006 -1.1632 0.4857 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3436 -69.9673 -69.3913 4.0557 -1.7552 -0.0174

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