GENERAL INFO

Title: 000233245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.092278260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7793 -0.8823 1.1231 1.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6272 -99.4338 -104.5373 -3.2530 -1.8649 1.6225

JOB |

Energies

Energy Value Units
SCF Done: -733.092272896 Eh
Zero-point correction 0.315970 Eh
Thermal correction to Energy 0.332195 Eh
Thermal correction to Enthalpy 0.333139 Eh
Thermal correction to Gibbs Free Energy 0.269781 Eh
Sum of electronic and zero-point Energies -732.776303 Eh
Sum of electronic and thermal Energies -732.760078 Eh
Sum of electronic and thermal Enthalpies -732.759134 Eh
Sum of electronic and thermal Free Energies -732.822492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7974 -0.8496 1.1356 1.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7736 -99.4439 -104.6123 -3.1128 -2.0432 1.5034

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