GENERAL INFO

Title: 000234695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138004
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: -734.260819184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 2.1319 -0.2440 2.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9367 -104.1793 -100.4323 -1.1596 0.3311 0.2496

JOB |

Energies

Energy Value Units
SCF Done: -734.260869989 Eh
Zero-point correction 0.335222 Eh
Thermal correction to Energy 0.352655 Eh
Thermal correction to Enthalpy 0.353599 Eh
Thermal correction to Gibbs Free Energy 0.291697 Eh
Sum of electronic and zero-point Energies -733.925648 Eh
Sum of electronic and thermal Energies -733.908215 Eh
Sum of electronic and thermal Enthalpies -733.907271 Eh
Sum of electronic and thermal Free Energies -733.969173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0535 -2.1414 -0.1438 2.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9116 -104.1174 -100.4116 -0.7824 -0.2655 -0.0530

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