GENERAL INFO

Title: 000141322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73446
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: -850.624745059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9701 -2.2964 -0.4749 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8949 -82.8816 -75.0888 6.5438 4.6817 -2.7637

JOB |

Energies

Energy Value Units
SCF Done: -850.624739919 Eh
Zero-point correction 0.242820 Eh
Thermal correction to Energy 0.256306 Eh
Thermal correction to Enthalpy 0.257250 Eh
Thermal correction to Gibbs Free Energy 0.200619 Eh
Sum of electronic and zero-point Energies -850.381920 Eh
Sum of electronic and thermal Energies -850.368434 Eh
Sum of electronic and thermal Enthalpies -850.367490 Eh
Sum of electronic and thermal Free Energies -850.424121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3090 -2.1521 0.3118 2.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5330 -79.7308 -74.4509 -6.7816 4.4231 1.2075

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