GENERAL INFO

Title: 000186377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110464
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: -542.554772021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9572 -0.2129 -1.4157 1.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6353 -74.8028 -79.8566 -0.9354 -0.0378 2.9771

JOB |

Energies

Energy Value Units
SCF Done: -542.554735750 Eh
Zero-point correction 0.268513 Eh
Thermal correction to Energy 0.282620 Eh
Thermal correction to Enthalpy 0.283564 Eh
Thermal correction to Gibbs Free Energy 0.226531 Eh
Sum of electronic and zero-point Energies -542.286223 Eh
Sum of electronic and thermal Energies -542.272116 Eh
Sum of electronic and thermal Enthalpies -542.271172 Eh
Sum of electronic and thermal Free Energies -542.328204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 0.3475 1.3812 1.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0259 -74.3028 -80.3836 0.8647 -0.3961 2.4796

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