GENERAL INFO

Title: 000123425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -429.336432845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 0.2515 -0.0027 0.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0919 -69.1194 -69.2758 -0.3292 0.1670 -1.4082

JOB |

Energies

Energy Value Units
SCF Done: -429.336477166 Eh
Zero-point correction 0.259786 Eh
Thermal correction to Energy 0.270961 Eh
Thermal correction to Enthalpy 0.271905 Eh
Thermal correction to Gibbs Free Energy 0.224811 Eh
Sum of electronic and zero-point Energies -429.076691 Eh
Sum of electronic and thermal Energies -429.065516 Eh
Sum of electronic and thermal Enthalpies -429.064572 Eh
Sum of electronic and thermal Free Energies -429.111666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7286 -0.2229 -0.0177 0.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1835 -68.8733 -69.4784 0.2714 -0.0868 -1.3873

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