GENERAL INFO

Title: 000004409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 2
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: -730.679188597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0187 2.1116 2.3853 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9767 -91.3201 -104.4827 -6.7404 15.9460 -2.3929

JOB |

Energies

Energy Value Units
SCF Done: -730.679155829 Eh
Zero-point correction 0.267632 Eh
Thermal correction to Energy 0.284049 Eh
Thermal correction to Enthalpy 0.284993 Eh
Thermal correction to Gibbs Free Energy 0.221551 Eh
Sum of electronic and zero-point Energies -730.411524 Eh
Sum of electronic and thermal Energies -730.395107 Eh
Sum of electronic and thermal Enthalpies -730.394163 Eh
Sum of electronic and thermal Free Energies -730.457605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0344 -1.6112 2.7368 3.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3501 -91.3388 -105.2152 -9.5892 -14.3366 -0.1907

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