GENERAL INFO

Title: 000246083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151931
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: -733.065631015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7970 0.1670 -0.3391 0.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8774 -103.3137 -101.6497 -1.9861 1.3393 -6.0438

JOB |

Energies

Energy Value Units
SCF Done: -733.065470774 Eh
Zero-point correction 0.315826 Eh
Thermal correction to Energy 0.330444 Eh
Thermal correction to Enthalpy 0.331389 Eh
Thermal correction to Gibbs Free Energy 0.273699 Eh
Sum of electronic and zero-point Energies -732.749645 Eh
Sum of electronic and thermal Energies -732.735026 Eh
Sum of electronic and thermal Enthalpies -732.734082 Eh
Sum of electronic and thermal Free Energies -732.791771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 0.1945 0.3213 0.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6097 -102.6198 -102.3568 1.8718 1.3167 6.1065

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