GENERAL INFO

Title: 000102375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.026169768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5553 0.5596 1.3023 4.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6906 -88.6044 -93.0378 -1.0583 8.5034 -1.2719

JOB |

Energies

Energy Value Units
SCF Done: -621.026163042 Eh
Zero-point correction 0.322568 Eh
Thermal correction to Energy 0.339882 Eh
Thermal correction to Enthalpy 0.340826 Eh
Thermal correction to Gibbs Free Energy 0.277360 Eh
Sum of electronic and zero-point Energies -620.703595 Eh
Sum of electronic and thermal Energies -620.686281 Eh
Sum of electronic and thermal Enthalpies -620.685337 Eh
Sum of electronic and thermal Free Energies -620.748804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5538 0.4503 1.3489 4.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0325 -88.3450 -93.2771 -1.7800 8.4097 -0.8292

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