GENERAL INFO

Title: 000287395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184852
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: -730.685983563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6234 2.1303 3.5578 4.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6706 -103.2740 -102.2665 -3.5286 -6.1013 -1.4281

JOB |

Energies

Energy Value Units
SCF Done: -730.685891365 Eh
Zero-point correction 0.272148 Eh
Thermal correction to Energy 0.286339 Eh
Thermal correction to Enthalpy 0.287283 Eh
Thermal correction to Gibbs Free Energy 0.230117 Eh
Sum of electronic and zero-point Energies -730.413743 Eh
Sum of electronic and thermal Energies -730.399553 Eh
Sum of electronic and thermal Enthalpies -730.398608 Eh
Sum of electronic and thermal Free Energies -730.455775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5251 -3.9340 1.4236 4.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5069 -103.8754 -100.7899 -6.1999 2.9018 -0.9621

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