GENERAL INFO

Title: 000025746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17406
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: -392.489991190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 0.0063 0.0585 0.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8139 -65.6306 -65.3150 -0.1837 0.1735 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -392.490013876 Eh
Zero-point correction 0.279364 Eh
Thermal correction to Energy 0.290343 Eh
Thermal correction to Enthalpy 0.291287 Eh
Thermal correction to Gibbs Free Energy 0.243535 Eh
Sum of electronic and zero-point Energies -392.210650 Eh
Sum of electronic and thermal Energies -392.199671 Eh
Sum of electronic and thermal Enthalpies -392.198726 Eh
Sum of electronic and thermal Free Energies -392.246479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0426 -0.0071 0.0579 0.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8164 -65.6293 -65.3100 -0.1814 -0.1672 -0.0405

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