GENERAL INFO

Title: 000231772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.662212371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6225 0.0370 1.2100 2.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6594 -86.2730 -110.6147 4.1617 11.3562 4.4616

JOB |

Energies

Energy Value Units
SCF Done: -730.662204141 Eh
Zero-point correction 0.269377 Eh
Thermal correction to Energy 0.285079 Eh
Thermal correction to Enthalpy 0.286023 Eh
Thermal correction to Gibbs Free Energy 0.224216 Eh
Sum of electronic and zero-point Energies -730.392827 Eh
Sum of electronic and thermal Energies -730.377125 Eh
Sum of electronic and thermal Enthalpies -730.376181 Eh
Sum of electronic and thermal Free Energies -730.437988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6426 -0.0433 -1.1652 2.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1835 -86.1280 -111.2355 -4.4905 -10.9980 3.3267

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