GENERAL INFO

Title: 000229898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141255
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: -734.277770356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 1.0008 -0.4978 1.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5158 -103.4167 -104.1638 -1.1237 0.8824 -1.6034

JOB |

Energies

Energy Value Units
SCF Done: -734.277703286 Eh
Zero-point correction 0.332989 Eh
Thermal correction to Energy 0.351649 Eh
Thermal correction to Enthalpy 0.352594 Eh
Thermal correction to Gibbs Free Energy 0.282189 Eh
Sum of electronic and zero-point Energies -733.944714 Eh
Sum of electronic and thermal Energies -733.926054 Eh
Sum of electronic and thermal Enthalpies -733.925110 Eh
Sum of electronic and thermal Free Energies -733.995514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 -1.1156 0.0705 1.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5644 -102.0861 -105.3571 -1.1494 -0.2121 0.4029

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