GENERAL INFO

Title: 000261661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169027
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: -734.254850898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5635 -0.8554 0.3211 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8714 -93.2818 -103.1716 -2.8108 -15.5109 -0.3574

JOB |

Energies

Energy Value Units
SCF Done: -734.254855841 Eh
Zero-point correction 0.338233 Eh
Thermal correction to Energy 0.354592 Eh
Thermal correction to Enthalpy 0.355536 Eh
Thermal correction to Gibbs Free Energy 0.293486 Eh
Sum of electronic and zero-point Energies -733.916622 Eh
Sum of electronic and thermal Energies -733.900264 Eh
Sum of electronic and thermal Enthalpies -733.899320 Eh
Sum of electronic and thermal Free Energies -733.961369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 -0.8466 0.3242 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2892 -93.3180 -103.2336 -2.8463 -15.6328 -0.3917

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