GENERAL INFO

Title: 000192287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -772.340404300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0388 -5.6539 0.5270 5.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7666 -118.8992 -109.0192 -16.0846 -1.4356 -1.0601

JOB |

Energies

Energy Value Units
SCF Done: -772.340410067 Eh
Zero-point correction 0.341545 Eh
Thermal correction to Energy 0.360261 Eh
Thermal correction to Enthalpy 0.361206 Eh
Thermal correction to Gibbs Free Energy 0.291361 Eh
Sum of electronic and zero-point Energies -771.998865 Eh
Sum of electronic and thermal Energies -771.980149 Eh
Sum of electronic and thermal Enthalpies -771.979204 Eh
Sum of electronic and thermal Free Energies -772.049049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 -5.6604 0.4523 5.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7761 -118.7873 -109.0472 -17.9044 -1.4898 -1.2561

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