GENERAL INFO

Title: 000135970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -930.356317504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 -2.7162 0.2740 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1981 -96.9247 -89.5331 -8.2752 0.5899 1.8620

JOB |

Energies

Energy Value Units
SCF Done: -930.356278141 Eh
Zero-point correction 0.319467 Eh
Thermal correction to Energy 0.335622 Eh
Thermal correction to Enthalpy 0.336566 Eh
Thermal correction to Gibbs Free Energy 0.276562 Eh
Sum of electronic and zero-point Energies -930.036811 Eh
Sum of electronic and thermal Energies -930.020656 Eh
Sum of electronic and thermal Enthalpies -930.019712 Eh
Sum of electronic and thermal Free Energies -930.079717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0969 -2.5552 -0.0173 2.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4246 -92.5698 -89.2882 8.0832 -0.1069 -0.6497

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