GENERAL INFO

Title: 000012763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.255601912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 -0.0003 0.0257 0.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9133 -59.7525 -58.3757 -0.0006 -0.1646 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -353.255595910 Eh
Zero-point correction 0.249734 Eh
Thermal correction to Energy 0.259902 Eh
Thermal correction to Enthalpy 0.260846 Eh
Thermal correction to Gibbs Free Energy 0.214733 Eh
Sum of electronic and zero-point Energies -353.005862 Eh
Sum of electronic and thermal Energies -352.995694 Eh
Sum of electronic and thermal Enthalpies -352.994750 Eh
Sum of electronic and thermal Free Energies -353.040863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 0.0003 -0.0254 0.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9139 -59.7526 -58.3725 0.0003 0.1497 0.0004

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