GENERAL INFO

Title: 000253100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158565
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: -733.065468762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7699 2.8425 -2.1781 5.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4037 -104.5960 -100.2719 5.1240 8.5623 3.2949

JOB |

Energies

Energy Value Units
SCF Done: -733.065472688 Eh
Zero-point correction 0.315472 Eh
Thermal correction to Energy 0.331211 Eh
Thermal correction to Enthalpy 0.332156 Eh
Thermal correction to Gibbs Free Energy 0.271433 Eh
Sum of electronic and zero-point Energies -732.750001 Eh
Sum of electronic and thermal Energies -732.734261 Eh
Sum of electronic and thermal Enthalpies -732.733317 Eh
Sum of electronic and thermal Free Energies -732.794040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7503 2.8361 2.2287 5.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4735 -104.7675 -100.4152 -5.0000 8.9209 -3.0827

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