GENERAL INFO

Title: 000253096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158568
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: -733.070052246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6949 2.0799 -1.2368 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6617 -96.1831 -99.0627 3.2198 6.5660 0.2687

JOB |

Energies

Energy Value Units
SCF Done: -733.070056109 Eh
Zero-point correction 0.316085 Eh
Thermal correction to Energy 0.331535 Eh
Thermal correction to Enthalpy 0.332479 Eh
Thermal correction to Gibbs Free Energy 0.272744 Eh
Sum of electronic and zero-point Energies -732.753972 Eh
Sum of electronic and thermal Energies -732.738521 Eh
Sum of electronic and thermal Enthalpies -732.737577 Eh
Sum of electronic and thermal Free Energies -732.797312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6887 -2.0857 1.2353 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7672 -96.2685 -99.1436 -2.9750 -6.8202 0.3497

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