GENERAL INFO

Title: 000176094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1005.43305050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8144 -4.3553 0.2445 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7714 -145.2955 -144.6782 -1.4423 -5.9609 -3.6174

JOB |

Energies

Energy Value Units
SCF Done: -1005.43302439 Eh
Zero-point correction 0.468341 Eh
Thermal correction to Energy 0.491077 Eh
Thermal correction to Enthalpy 0.492021 Eh
Thermal correction to Gibbs Free Energy 0.418629 Eh
Sum of electronic and zero-point Energies -1004.964684 Eh
Sum of electronic and thermal Energies -1004.941948 Eh
Sum of electronic and thermal Enthalpies -1004.941004 Eh
Sum of electronic and thermal Free Energies -1005.014396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8405 -4.3538 0.1730 4.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5889 -145.5728 -144.8533 -0.9827 -6.0037 -3.4667

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