GENERAL INFO

Title: 000107219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -542.560778019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5595 2.3703 -0.7437 5.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9658 -79.1347 -78.8133 9.3512 -1.7803 0.9928

JOB |

Energies

Energy Value Units
SCF Done: -542.560786196 Eh
Zero-point correction 0.271663 Eh
Thermal correction to Energy 0.284131 Eh
Thermal correction to Enthalpy 0.285075 Eh
Thermal correction to Gibbs Free Energy 0.234157 Eh
Sum of electronic and zero-point Energies -542.289123 Eh
Sum of electronic and thermal Energies -542.276656 Eh
Sum of electronic and thermal Enthalpies -542.275711 Eh
Sum of electronic and thermal Free Energies -542.326629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5213 -2.4410 0.7483 5.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2570 -79.4962 -78.8369 -9.7794 1.8763 1.1101

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