GENERAL INFO

Title: 000257831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161541
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: -730.677023366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8596 -0.9104 2.1794 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7699 -90.1554 -95.8689 2.6410 5.9712 -10.3153

JOB |

Energies

Energy Value Units
SCF Done: -730.677021360 Eh
Zero-point correction 0.268782 Eh
Thermal correction to Energy 0.284560 Eh
Thermal correction to Enthalpy 0.285504 Eh
Thermal correction to Gibbs Free Energy 0.221343 Eh
Sum of electronic and zero-point Energies -730.408239 Eh
Sum of electronic and thermal Energies -730.392461 Eh
Sum of electronic and thermal Enthalpies -730.391517 Eh
Sum of electronic and thermal Free Energies -730.455679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8287 -1.2636 2.0085 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0239 -86.8982 -99.0604 1.6516 6.1227 -8.6187

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