GENERAL INFO

Title: 000244493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.247849379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8175 -0.7569 0.0173 2.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4395 -100.3327 -100.7757 -3.1315 -1.9123 -2.8301

JOB |

Energies

Energy Value Units
SCF Done: -734.247829456 Eh
Zero-point correction 0.336427 Eh
Thermal correction to Energy 0.353640 Eh
Thermal correction to Enthalpy 0.354584 Eh
Thermal correction to Gibbs Free Energy 0.291174 Eh
Sum of electronic and zero-point Energies -733.911402 Eh
Sum of electronic and thermal Energies -733.894190 Eh
Sum of electronic and thermal Enthalpies -733.893246 Eh
Sum of electronic and thermal Free Energies -733.956656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8096 0.7824 0.0729 2.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0903 -99.8499 -101.3865 -2.7605 1.9987 2.8585

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