GENERAL INFO

Title: 000165573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.477267300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5323 0.7909 1.2604 2.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3333 -73.1904 -71.9584 3.5665 5.7596 -1.5519

JOB |

Energies

Energy Value Units
SCF Done: -504.477256430 Eh
Zero-point correction 0.267552 Eh
Thermal correction to Energy 0.278398 Eh
Thermal correction to Enthalpy 0.279343 Eh
Thermal correction to Gibbs Free Energy 0.231731 Eh
Sum of electronic and zero-point Energies -504.209705 Eh
Sum of electronic and thermal Energies -504.198858 Eh
Sum of electronic and thermal Enthalpies -504.197914 Eh
Sum of electronic and thermal Free Energies -504.245526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5207 0.8078 1.2730 2.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3707 -73.2395 -72.0455 3.6695 5.8865 -1.6165

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