GENERAL INFO

Title: 000015506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.508065599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -0.0259 -0.0295 0.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8529 -65.9714 -64.7796 0.2771 -0.0091 0.3642

JOB |

Energies

Energy Value Units
SCF Done: -392.508072070 Eh
Zero-point correction 0.278326 Eh
Thermal correction to Energy 0.289795 Eh
Thermal correction to Enthalpy 0.290740 Eh
Thermal correction to Gibbs Free Energy 0.240849 Eh
Sum of electronic and zero-point Energies -392.229746 Eh
Sum of electronic and thermal Energies -392.218277 Eh
Sum of electronic and thermal Enthalpies -392.217333 Eh
Sum of electronic and thermal Free Energies -392.267223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 -0.0258 0.0299 0.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8470 -65.9785 -64.7732 -0.2791 0.0008 -0.3530

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