GENERAL INFO

Title: 000136732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -734.148284815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7891 -0.0002 -2.5163 2.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7249 -56.1980 -59.8575 -0.0003 -3.4244 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -734.148379114 Eh
Zero-point correction 0.185207 Eh
Thermal correction to Energy 0.193659 Eh
Thermal correction to Enthalpy 0.194603 Eh
Thermal correction to Gibbs Free Energy 0.152579 Eh
Sum of electronic and zero-point Energies -733.963172 Eh
Sum of electronic and thermal Energies -733.954720 Eh
Sum of electronic and thermal Enthalpies -733.953776 Eh
Sum of electronic and thermal Free Energies -733.995800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1782 2.3596 0.0000 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4080 -57.9682 -56.1974 2.9535 0.0000 0.0000

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