GENERAL INFO

Title: 000107067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109095
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: -617.661633952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2704 2.3794 1.5294 3.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9733 -89.2290 -82.0037 7.1260 7.4085 -1.5743

JOB |

Energies

Energy Value Units
SCF Done: -617.661637186 Eh
Zero-point correction 0.277178 Eh
Thermal correction to Energy 0.289796 Eh
Thermal correction to Enthalpy 0.290740 Eh
Thermal correction to Gibbs Free Energy 0.237371 Eh
Sum of electronic and zero-point Energies -617.384459 Eh
Sum of electronic and thermal Energies -617.371841 Eh
Sum of electronic and thermal Enthalpies -617.370897 Eh
Sum of electronic and thermal Free Energies -617.424267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2832 2.3649 1.5411 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5843 -88.8905 -82.2566 6.8253 7.2512 -1.5042

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