GENERAL INFO

Title: 000138427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72130
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: -505.709646251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5517 0.8617 0.3134 1.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5118 -77.4129 -73.6581 -1.9663 -2.6150 -1.7499

JOB |

Energies

Energy Value Units
SCF Done: -505.709666672 Eh
Zero-point correction 0.289926 Eh
Thermal correction to Energy 0.301527 Eh
Thermal correction to Enthalpy 0.302471 Eh
Thermal correction to Gibbs Free Energy 0.254505 Eh
Sum of electronic and zero-point Energies -505.419740 Eh
Sum of electronic and thermal Energies -505.408140 Eh
Sum of electronic and thermal Enthalpies -505.407196 Eh
Sum of electronic and thermal Free Energies -505.455162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5594 0.8387 -0.3375 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5499 -77.3172 -73.7427 1.9353 -2.6679 1.7876

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