GENERAL INFO

Title: 000142745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76133
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: -429.362108082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.0000 0.1505 0.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6523 -69.3896 -68.3531 0.0000 0.8298 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -429.362097339 Eh
Zero-point correction 0.264721 Eh
Thermal correction to Energy 0.274121 Eh
Thermal correction to Enthalpy 0.275065 Eh
Thermal correction to Gibbs Free Energy 0.230805 Eh
Sum of electronic and zero-point Energies -429.097376 Eh
Sum of electronic and thermal Energies -429.087976 Eh
Sum of electronic and thermal Enthalpies -429.087032 Eh
Sum of electronic and thermal Free Energies -429.131292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 0.0000 -0.1501 0.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6732 -69.3897 -68.3266 0.0000 -0.8055 0.0000

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