GENERAL INFO

Title: 000241095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.127494727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2969 0.8058 1.1749 2.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1778 -94.8476 -90.6065 -0.7918 -0.2505 2.0233

JOB |

Energies

Energy Value Units
SCF Done: -658.127529595 Eh
Zero-point correction 0.324885 Eh
Thermal correction to Energy 0.340482 Eh
Thermal correction to Enthalpy 0.341426 Eh
Thermal correction to Gibbs Free Energy 0.283182 Eh
Sum of electronic and zero-point Energies -657.802644 Eh
Sum of electronic and thermal Energies -657.787048 Eh
Sum of electronic and thermal Enthalpies -657.786104 Eh
Sum of electronic and thermal Free Energies -657.844348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2796 0.8911 -1.1470 2.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5969 -94.5689 -90.8827 0.9514 -0.1817 -2.2899

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