GENERAL INFO

Title: 000161891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101468
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: -772.325666704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1056 3.2925 -1.8618 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9403 -110.3352 -107.6675 8.5367 5.5340 1.7235

JOB |

Energies

Energy Value Units
SCF Done: -772.325675342 Eh
Zero-point correction 0.339297 Eh
Thermal correction to Energy 0.358866 Eh
Thermal correction to Enthalpy 0.359810 Eh
Thermal correction to Gibbs Free Energy 0.290869 Eh
Sum of electronic and zero-point Energies -771.986379 Eh
Sum of electronic and thermal Energies -771.966810 Eh
Sum of electronic and thermal Enthalpies -771.965865 Eh
Sum of electronic and thermal Free Energies -772.034806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1148 3.2817 1.8754 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0190 -110.0991 -107.8650 -8.7819 5.2859 -1.7049

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