GENERAL INFO

Title: 000250126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.059000635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 0.7079 1.7004 2.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2461 -90.8942 -92.5300 1.7631 -2.1050 -0.6375

JOB |

Energies

Energy Value Units
SCF Done: -621.058998227 Eh
Zero-point correction 0.324938 Eh
Thermal correction to Energy 0.341920 Eh
Thermal correction to Enthalpy 0.342864 Eh
Thermal correction to Gibbs Free Energy 0.277236 Eh
Sum of electronic and zero-point Energies -620.734060 Eh
Sum of electronic and thermal Energies -620.717078 Eh
Sum of electronic and thermal Enthalpies -620.716134 Eh
Sum of electronic and thermal Free Energies -620.781762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8594 -1.6046 0.9315 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7108 -92.1016 -91.3854 0.6223 2.4819 0.9459

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