GENERAL INFO

Title: 000179480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -773.360438290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 2.6715 -0.0091 2.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9029 -69.1982 -63.2981 1.5961 0.0244 -2.6904

JOB |

Energies

Energy Value Units
SCF Done: -773.360434360 Eh
Zero-point correction 0.207984 Eh
Thermal correction to Energy 0.219661 Eh
Thermal correction to Enthalpy 0.220605 Eh
Thermal correction to Gibbs Free Energy 0.171494 Eh
Sum of electronic and zero-point Energies -773.152451 Eh
Sum of electronic and thermal Energies -773.140773 Eh
Sum of electronic and thermal Enthalpies -773.139829 Eh
Sum of electronic and thermal Free Energies -773.188940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2197 -2.6520 -0.2603 2.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5763 -68.8358 -62.8815 0.9332 0.3191 1.9678

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