GENERAL INFO

Title: 000226920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.306924284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0875 0.4737 -1.5399 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1811 -87.7927 -93.6736 1.2763 -6.3114 2.7991

JOB |

Energies

Energy Value Units
SCF Done: -621.306928750 Eh
Zero-point correction 0.338541 Eh
Thermal correction to Energy 0.357172 Eh
Thermal correction to Enthalpy 0.358116 Eh
Thermal correction to Gibbs Free Energy 0.288676 Eh
Sum of electronic and zero-point Energies -620.968387 Eh
Sum of electronic and thermal Energies -620.949757 Eh
Sum of electronic and thermal Enthalpies -620.948813 Eh
Sum of electronic and thermal Free Energies -621.018253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0814 0.4922 -1.5383 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2467 -87.8785 -93.6803 1.3227 -6.3485 2.9431

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