GENERAL INFO

Title: 000127171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67714
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: -734.238087326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 0.1516 0.6141 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7628 -101.2591 -101.2519 -0.3176 -0.3188 2.3451

JOB |

Energies

Energy Value Units
SCF Done: -734.238029943 Eh
Zero-point correction 0.336578 Eh
Thermal correction to Energy 0.353637 Eh
Thermal correction to Enthalpy 0.354581 Eh
Thermal correction to Gibbs Free Energy 0.292198 Eh
Sum of electronic and zero-point Energies -733.901452 Eh
Sum of electronic and thermal Energies -733.884393 Eh
Sum of electronic and thermal Enthalpies -733.883449 Eh
Sum of electronic and thermal Free Energies -733.945832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 -0.2013 -0.6171 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6866 -101.2238 -101.2818 0.1505 0.3734 2.3217

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