GENERAL INFO

Title: 000141787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73105
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: -429.265979904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8165 0.2006 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5610 -71.6698 -69.5402 0.0000 -0.0001 0.0758

JOB |

Energies

Energy Value Units
SCF Done: -429.266028968 Eh
Zero-point correction 0.257031 Eh
Thermal correction to Energy 0.269698 Eh
Thermal correction to Enthalpy 0.270642 Eh
Thermal correction to Gibbs Free Energy 0.220054 Eh
Sum of electronic and zero-point Energies -429.008998 Eh
Sum of electronic and thermal Energies -428.996331 Eh
Sum of electronic and thermal Enthalpies -428.995387 Eh
Sum of electronic and thermal Free Energies -429.045975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6981 -0.6754 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5610 -71.6925 -69.7280 0.0001 0.0002 0.6514

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