GENERAL INFO

Title: 000287654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.715420374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1125 -2.1766 -0.5346 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7328 -95.8766 -82.0231 6.7517 -5.7776 2.8552

JOB |

Energies

Energy Value Units
SCF Done: -617.715472256 Eh
Zero-point correction 0.277088 Eh
Thermal correction to Energy 0.289458 Eh
Thermal correction to Enthalpy 0.290402 Eh
Thermal correction to Gibbs Free Energy 0.240244 Eh
Sum of electronic and zero-point Energies -617.438384 Eh
Sum of electronic and thermal Energies -617.426014 Eh
Sum of electronic and thermal Enthalpies -617.425070 Eh
Sum of electronic and thermal Free Energies -617.475228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1532 -2.0838 0.8222 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3678 -96.8313 -81.5894 -7.1902 -4.8067 -0.9943

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