GENERAL INFO

Title: 000287203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.231580785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 0.0192 -1.6627 1.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8345 -97.8073 -108.1134 -1.3578 -6.2328 2.5985

JOB |

Energies

Energy Value Units
SCF Done: -734.231531808 Eh
Zero-point correction 0.336779 Eh
Thermal correction to Energy 0.352813 Eh
Thermal correction to Enthalpy 0.353757 Eh
Thermal correction to Gibbs Free Energy 0.294415 Eh
Sum of electronic and zero-point Energies -733.894753 Eh
Sum of electronic and thermal Energies -733.878719 Eh
Sum of electronic and thermal Enthalpies -733.877775 Eh
Sum of electronic and thermal Free Energies -733.937117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0935 -0.3436 1.6256 1.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0716 -97.2776 -108.4452 2.6403 -6.0925 -0.1510

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