GENERAL INFO

Title: 000226776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143732
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: -617.696743155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5823 0.4700 0.9140 5.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6986 -98.0761 -83.4410 3.2985 5.2935 3.5287

JOB |

Energies

Energy Value Units
SCF Done: -617.696741712 Eh
Zero-point correction 0.271916 Eh
Thermal correction to Energy 0.287549 Eh
Thermal correction to Enthalpy 0.288493 Eh
Thermal correction to Gibbs Free Energy 0.225638 Eh
Sum of electronic and zero-point Energies -617.424826 Eh
Sum of electronic and thermal Energies -617.409193 Eh
Sum of electronic and thermal Enthalpies -617.408249 Eh
Sum of electronic and thermal Free Energies -617.471103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5973 0.4586 0.8235 5.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0041 -97.9717 -83.3364 3.4276 4.9042 3.7796

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