GENERAL INFO

Title: 000122836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91757
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: -659.105364845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2200 -1.2241 0.7494 1.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7959 -96.3655 -92.7749 -3.4746 7.0517 0.9928

JOB |

Energies

Energy Value Units
SCF Done: -659.105355276 Eh
Zero-point correction 0.327543 Eh
Thermal correction to Energy 0.346355 Eh
Thermal correction to Enthalpy 0.347299 Eh
Thermal correction to Gibbs Free Energy 0.276811 Eh
Sum of electronic and zero-point Energies -658.777812 Eh
Sum of electronic and thermal Energies -658.759000 Eh
Sum of electronic and thermal Enthalpies -658.758056 Eh
Sum of electronic and thermal Free Energies -658.828544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1893 -1.3010 0.6632 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8884 -96.3469 -92.4961 -4.1750 6.8470 0.5128

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