GENERAL INFO

Title: 000140588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72592
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: -392.479555592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0942 -0.4218 -0.4256 0.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4910 -65.3418 -64.2815 0.2773 -0.7287 -1.3041

JOB |

Energies

Energy Value Units
SCF Done: -392.479527670 Eh
Zero-point correction 0.273414 Eh
Thermal correction to Energy 0.287030 Eh
Thermal correction to Enthalpy 0.287975 Eh
Thermal correction to Gibbs Free Energy 0.232792 Eh
Sum of electronic and zero-point Energies -392.206114 Eh
Sum of electronic and thermal Energies -392.192497 Eh
Sum of electronic and thermal Enthalpies -392.191553 Eh
Sum of electronic and thermal Free Energies -392.246736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 -0.4044 0.4440 0.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4990 -65.2327 -64.4199 -0.2467 -0.7313 1.3707

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