GENERAL INFO

Title: 000086108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2
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: -621.301809549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5455 -1.1965 -1.0664 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7597 -91.1173 -86.4542 5.3321 7.8608 -3.0764

JOB |

Energies

Energy Value Units
SCF Done: -621.301700302 Eh
Zero-point correction 0.337321 Eh
Thermal correction to Energy 0.354360 Eh
Thermal correction to Enthalpy 0.355304 Eh
Thermal correction to Gibbs Free Energy 0.290153 Eh
Sum of electronic and zero-point Energies -620.964379 Eh
Sum of electronic and thermal Energies -620.947340 Eh
Sum of electronic and thermal Enthalpies -620.946396 Eh
Sum of electronic and thermal Free Energies -621.011547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2643 1.4540 1.1157 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1749 -93.1679 -87.2598 -5.7962 -7.6677 -4.5745

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