GENERAL INFO

Title: 000108582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -850.625240657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 1.9628 -1.0541 2.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6055 -82.1079 -74.6689 10.5184 -4.2486 1.3871

JOB |

Energies

Energy Value Units
SCF Done: -850.625228458 Eh
Zero-point correction 0.242473 Eh
Thermal correction to Energy 0.257005 Eh
Thermal correction to Enthalpy 0.257949 Eh
Thermal correction to Gibbs Free Energy 0.196806 Eh
Sum of electronic and zero-point Energies -850.382756 Eh
Sum of electronic and thermal Energies -850.368224 Eh
Sum of electronic and thermal Enthalpies -850.367280 Eh
Sum of electronic and thermal Free Energies -850.428422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1616 -2.0161 0.9359 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7209 -79.9036 -74.4577 -10.5878 3.2985 0.3734

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