GENERAL INFO

Title: 000279728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.479587063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6245 2.9450 -1.0068 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7630 -81.0639 -72.9540 1.4567 1.5904 3.0315

JOB |

Energies

Energy Value Units
SCF Done: -504.479569022 Eh
Zero-point correction 0.264440 Eh
Thermal correction to Energy 0.277218 Eh
Thermal correction to Enthalpy 0.278163 Eh
Thermal correction to Gibbs Free Energy 0.224779 Eh
Sum of electronic and zero-point Energies -504.215129 Eh
Sum of electronic and thermal Energies -504.202351 Eh
Sum of electronic and thermal Enthalpies -504.201406 Eh
Sum of electronic and thermal Free Energies -504.254790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6022 -2.9067 -1.1442 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3278 -80.7483 -73.6010 1.1551 -1.4564 -3.6875

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