GENERAL INFO

Title: 000086738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -659.096588426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3853 -0.9694 -0.1055 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5061 -95.7186 -94.7303 -6.5185 -1.5180 1.2342

JOB |

Energies

Energy Value Units
SCF Done: -659.096766504 Eh
Zero-point correction 0.329506 Eh
Thermal correction to Energy 0.345876 Eh
Thermal correction to Enthalpy 0.346820 Eh
Thermal correction to Gibbs Free Energy 0.286911 Eh
Sum of electronic and zero-point Energies -658.767261 Eh
Sum of electronic and thermal Energies -658.750891 Eh
Sum of electronic and thermal Enthalpies -658.749947 Eh
Sum of electronic and thermal Free Energies -658.809855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3627 1.0511 -0.3051 5.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8614 -96.3350 -94.4761 -6.9670 2.6803 -0.9344

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