GENERAL INFO

Title: 000171568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107936
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: -734.247728760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3215 -0.9793 1.0186 1.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2729 -102.8294 -103.1984 -0.3250 -0.8093 -0.7661

JOB |

Energies

Energy Value Units
SCF Done: -734.247674727 Eh
Zero-point correction 0.335905 Eh
Thermal correction to Energy 0.353260 Eh
Thermal correction to Enthalpy 0.354204 Eh
Thermal correction to Gibbs Free Energy 0.291260 Eh
Sum of electronic and zero-point Energies -733.911770 Eh
Sum of electronic and thermal Energies -733.894415 Eh
Sum of electronic and thermal Enthalpies -733.893471 Eh
Sum of electronic and thermal Free Energies -733.956415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3471 1.0003 0.9896 1.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2426 -102.7170 -103.3054 -0.0972 0.7359 0.7956

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