GENERAL INFO

Title: 000014910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9064
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: -392.508825009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0828 0.0000 0.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7170 -66.1578 -64.9462 0.0000 0.1763 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -392.508815210 Eh
Zero-point correction 0.277338 Eh
Thermal correction to Energy 0.289032 Eh
Thermal correction to Enthalpy 0.289976 Eh
Thermal correction to Gibbs Free Energy 0.240201 Eh
Sum of electronic and zero-point Energies -392.231477 Eh
Sum of electronic and thermal Energies -392.219783 Eh
Sum of electronic and thermal Enthalpies -392.218839 Eh
Sum of electronic and thermal Free Energies -392.268614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0828 0.0000 0.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7140 -66.1519 -64.9494 0.0000 -0.1912 0.0000

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