GENERAL INFO

Title: 000106600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.279672151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 1.3369 1.1481 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4965 -100.2386 -106.0163 -12.1357 -3.4637 0.6365

JOB |

Energies

Energy Value Units
SCF Done: -734.279642975 Eh
Zero-point correction 0.334539 Eh
Thermal correction to Energy 0.353715 Eh
Thermal correction to Enthalpy 0.354659 Eh
Thermal correction to Gibbs Free Energy 0.283525 Eh
Sum of electronic and zero-point Energies -733.945104 Eh
Sum of electronic and thermal Energies -733.925928 Eh
Sum of electronic and thermal Enthalpies -733.924984 Eh
Sum of electronic and thermal Free Energies -733.996118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 -1.2780 1.2297 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9650 -100.6501 -105.8940 -12.2184 4.4200 -0.9034

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