GENERAL INFO

Title: 000110764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 2
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: -617.715276595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9464 -0.1545 -3.4355 5.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0651 -81.6243 -86.0223 0.0208 -10.3044 0.7140

JOB |

Energies

Energy Value Units
SCF Done: -617.715282842 Eh
Zero-point correction 0.276846 Eh
Thermal correction to Energy 0.289359 Eh
Thermal correction to Enthalpy 0.290303 Eh
Thermal correction to Gibbs Free Energy 0.239260 Eh
Sum of electronic and zero-point Energies -617.438437 Eh
Sum of electronic and thermal Energies -617.425924 Eh
Sum of electronic and thermal Enthalpies -617.424980 Eh
Sum of electronic and thermal Free Energies -617.476023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9954 -0.0823 3.3809 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5954 -81.6657 -85.7772 -0.3037 -10.2839 -0.8363

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