GENERAL INFO

Title: 000037085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.830797976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0999 -1.6033 0.4666 1.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5174 -87.3186 -78.6359 -3.4120 0.3620 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -580.830717663 Eh
Zero-point correction 0.286954 Eh
Thermal correction to Energy 0.302925 Eh
Thermal correction to Enthalpy 0.303869 Eh
Thermal correction to Gibbs Free Energy 0.240404 Eh
Sum of electronic and zero-point Energies -580.543764 Eh
Sum of electronic and thermal Energies -580.527793 Eh
Sum of electronic and thermal Enthalpies -580.526849 Eh
Sum of electronic and thermal Free Energies -580.590314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 -1.6573 -0.1751 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6432 -87.2111 -78.7864 3.2443 -0.2070 1.2884

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