GENERAL INFO

Title: 000106672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86431
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: -505.687892367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9195 -1.4219 0.7726 1.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0956 -77.1880 -72.8368 3.7903 -2.8322 0.7789

JOB |

Energies

Energy Value Units
SCF Done: -505.687855274 Eh
Zero-point correction 0.287735 Eh
Thermal correction to Energy 0.300188 Eh
Thermal correction to Enthalpy 0.301132 Eh
Thermal correction to Gibbs Free Energy 0.250744 Eh
Sum of electronic and zero-point Energies -505.400120 Eh
Sum of electronic and thermal Energies -505.387668 Eh
Sum of electronic and thermal Enthalpies -505.386724 Eh
Sum of electronic and thermal Free Energies -505.437111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 -1.4355 -0.8130 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6474 -77.2933 -73.1032 -3.7139 -3.0678 -1.0349

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