GENERAL INFO

Title: 000229379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141632
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: -620.113501457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 1.4433 0.8269 1.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7380 -91.7895 -86.6776 1.2838 1.8624 -3.3315

JOB |

Energies

Energy Value Units
SCF Done: -620.113477239 Eh
Zero-point correction 0.318369 Eh
Thermal correction to Energy 0.334135 Eh
Thermal correction to Enthalpy 0.335080 Eh
Thermal correction to Gibbs Free Energy 0.272110 Eh
Sum of electronic and zero-point Energies -619.795108 Eh
Sum of electronic and thermal Energies -619.779342 Eh
Sum of electronic and thermal Enthalpies -619.778398 Eh
Sum of electronic and thermal Free Energies -619.841368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 -1.6698 0.2157 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4942 -93.2307 -85.0920 1.3218 -1.1214 0.5586

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