GENERAL INFO

Title: 000168020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103176
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: -429.322728881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 -0.4744 -0.0650 0.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2996 -69.2533 -68.2928 -1.7727 0.4651 1.0829

JOB |

Energies

Energy Value Units
SCF Done: -429.322714271 Eh
Zero-point correction 0.261103 Eh
Thermal correction to Energy 0.272090 Eh
Thermal correction to Enthalpy 0.273035 Eh
Thermal correction to Gibbs Free Energy 0.224009 Eh
Sum of electronic and zero-point Energies -429.061611 Eh
Sum of electronic and thermal Energies -429.050624 Eh
Sum of electronic and thermal Enthalpies -429.049680 Eh
Sum of electronic and thermal Free Energies -429.098706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1632 0.4735 0.0916 0.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2796 -69.4503 -68.1781 1.8861 -0.3173 1.0075

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