GENERAL INFO

Title: 000140483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72678
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: -392.478687832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 0.0230 0.0043 0.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7812 -65.5994 -63.7468 -2.0636 0.2681 -0.3087

JOB |

Energies

Energy Value Units
SCF Done: -392.478635587 Eh
Zero-point correction 0.273799 Eh
Thermal correction to Energy 0.287393 Eh
Thermal correction to Enthalpy 0.288337 Eh
Thermal correction to Gibbs Free Energy 0.232097 Eh
Sum of electronic and zero-point Energies -392.204836 Eh
Sum of electronic and thermal Energies -392.191242 Eh
Sum of electronic and thermal Enthalpies -392.190298 Eh
Sum of electronic and thermal Free Energies -392.246538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 0.0208 -0.0039 0.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5524 -65.8322 -63.7409 2.1129 0.2609 0.3097

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