GENERAL INFO

Title: 000031240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20323
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: -774.578748451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0545 2.4223 0.8984 2.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6661 -73.1138 -64.9922 -3.9154 -1.9679 -1.6675

JOB |

Energies

Energy Value Units
SCF Done: -774.578632711 Eh
Zero-point correction 0.232791 Eh
Thermal correction to Energy 0.245089 Eh
Thermal correction to Enthalpy 0.246033 Eh
Thermal correction to Gibbs Free Energy 0.191762 Eh
Sum of electronic and zero-point Energies -774.345842 Eh
Sum of electronic and thermal Energies -774.333543 Eh
Sum of electronic and thermal Enthalpies -774.332599 Eh
Sum of electronic and thermal Free Energies -774.386871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8276 2.3293 0.7526 2.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0400 -68.6075 -64.7199 -5.1308 -1.8060 -0.2061

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