GENERAL INFO

Title: 000109549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85195
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: -504.485183458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 -3.0690 -0.0484 3.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0986 -84.5568 -70.8417 7.9250 -0.3421 -0.4385

JOB |

Energies

Energy Value Units
SCF Done: -504.485198705 Eh
Zero-point correction 0.262723 Eh
Thermal correction to Energy 0.276338 Eh
Thermal correction to Enthalpy 0.277282 Eh
Thermal correction to Gibbs Free Energy 0.220664 Eh
Sum of electronic and zero-point Energies -504.222476 Eh
Sum of electronic and thermal Energies -504.208861 Eh
Sum of electronic and thermal Enthalpies -504.207917 Eh
Sum of electronic and thermal Free Energies -504.264535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5430 -3.0492 0.0166 3.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4076 -85.2317 -70.8377 7.3316 -0.4725 0.0673

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