GENERAL INFO

Title: 000227874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.053831671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9470 -1.2240 -1.7473 2.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0246 -83.4098 -85.6447 0.9498 1.8709 0.6603

JOB |

Energies

Energy Value Units
SCF Done: -620.053755593 Eh
Zero-point correction 0.316556 Eh
Thermal correction to Energy 0.332162 Eh
Thermal correction to Enthalpy 0.333106 Eh
Thermal correction to Gibbs Free Energy 0.273996 Eh
Sum of electronic and zero-point Energies -619.737200 Eh
Sum of electronic and thermal Energies -619.721594 Eh
Sum of electronic and thermal Enthalpies -619.720649 Eh
Sum of electronic and thermal Free Energies -619.779760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3121 0.3903 -1.6864 2.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3533 -84.2695 -85.5490 1.0690 -1.8520 0.2344

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