GENERAL INFO

Title: 000222069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.547328441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 -1.4685 -0.3067 1.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9567 -76.2558 -83.6067 -6.8056 -2.3684 1.5333

JOB |

Energies

Energy Value Units
SCF Done: -542.547337498 Eh
Zero-point correction 0.268361 Eh
Thermal correction to Energy 0.282477 Eh
Thermal correction to Enthalpy 0.283421 Eh
Thermal correction to Gibbs Free Energy 0.228179 Eh
Sum of electronic and zero-point Energies -542.278977 Eh
Sum of electronic and thermal Energies -542.264861 Eh
Sum of electronic and thermal Enthalpies -542.263917 Eh
Sum of electronic and thermal Free Energies -542.319159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 1.4607 0.3320 1.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7719 -76.5755 -83.5908 6.7907 2.4646 1.5516

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