GENERAL INFO

Title: 000133191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -807.976982231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 1.8119 0.0461 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8620 -103.0626 -120.9660 -0.8083 -0.0898 0.4945

JOB |

Energies

Energy Value Units
SCF Done: -807.976976359 Eh
Zero-point correction 0.301117 Eh
Thermal correction to Energy 0.319377 Eh
Thermal correction to Enthalpy 0.320321 Eh
Thermal correction to Gibbs Free Energy 0.254070 Eh
Sum of electronic and zero-point Energies -807.675860 Eh
Sum of electronic and thermal Energies -807.657600 Eh
Sum of electronic and thermal Enthalpies -807.656655 Eh
Sum of electronic and thermal Free Energies -807.722906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 -1.8097 0.0063 1.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9762 -103.1094 -120.9800 1.2393 -0.0134 0.0231

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