GENERAL INFO

Title: 000285603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179162
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: -733.090170301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5276 1.7159 0.9341 2.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5811 -99.2915 -101.2715 2.5401 1.3229 -2.6565

JOB |

Energies

Energy Value Units
SCF Done: -733.090135202 Eh
Zero-point correction 0.316239 Eh
Thermal correction to Energy 0.332440 Eh
Thermal correction to Enthalpy 0.333385 Eh
Thermal correction to Gibbs Free Energy 0.270551 Eh
Sum of electronic and zero-point Energies -732.773896 Eh
Sum of electronic and thermal Energies -732.757695 Eh
Sum of electronic and thermal Enthalpies -732.756751 Eh
Sum of electronic and thermal Free Energies -732.819584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5166 -1.7409 0.8931 2.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4512 -99.7843 -101.1411 2.4841 -1.1633 2.7765

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