GENERAL INFO

Title: 000041078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27632
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: -505.687039517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7590 -1.7030 -0.6493 4.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9970 -72.8633 -76.1338 7.7558 1.6512 -1.3583

JOB |

Energies

Energy Value Units
SCF Done: -505.687011006 Eh
Zero-point correction 0.282399 Eh
Thermal correction to Energy 0.298380 Eh
Thermal correction to Enthalpy 0.299324 Eh
Thermal correction to Gibbs Free Energy 0.235696 Eh
Sum of electronic and zero-point Energies -505.404612 Eh
Sum of electronic and thermal Energies -505.388631 Eh
Sum of electronic and thermal Enthalpies -505.387687 Eh
Sum of electronic and thermal Free Energies -505.451315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7733 -1.1233 1.3977 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1100 -72.1897 -76.6578 -5.6743 5.4350 -0.6258

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