GENERAL INFO

Title: 000066615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39290
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: -542.551358307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3571 -1.3619 -0.0529 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5404 -69.9308 -83.8239 -3.0946 -0.2010 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -542.551375347 Eh
Zero-point correction 0.267673 Eh
Thermal correction to Energy 0.282178 Eh
Thermal correction to Enthalpy 0.283123 Eh
Thermal correction to Gibbs Free Energy 0.227266 Eh
Sum of electronic and zero-point Energies -542.283702 Eh
Sum of electronic and thermal Energies -542.269197 Eh
Sum of electronic and thermal Enthalpies -542.268253 Eh
Sum of electronic and thermal Free Energies -542.324109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 1.3281 0.0413 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2213 -70.2178 -83.8261 3.2381 0.1452 -0.0244

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