GENERAL INFO

Title: 000094014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.663138166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 -2.5929 -1.4485 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4870 -80.1283 -73.7889 -14.2908 -6.7431 -2.3929

JOB |

Energies

Energy Value Units
SCF Done: -505.663114924 Eh
Zero-point correction 0.282346 Eh
Thermal correction to Energy 0.297864 Eh
Thermal correction to Enthalpy 0.298808 Eh
Thermal correction to Gibbs Free Energy 0.236683 Eh
Sum of electronic and zero-point Energies -505.380769 Eh
Sum of electronic and thermal Energies -505.365251 Eh
Sum of electronic and thermal Enthalpies -505.364307 Eh
Sum of electronic and thermal Free Energies -505.426431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 -2.5893 1.4757 2.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1113 -81.4252 -73.8882 13.9761 -6.7402 2.8259

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