GENERAL INFO

Title: 000006607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1044.61595729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0874 -1.2019 0.0697 5.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8148 -144.9413 -150.3335 13.9762 -23.6903 -0.1715

JOB |

Energies

Energy Value Units
SCF Done: -1044.61589116 Eh
Zero-point correction 0.493228 Eh
Thermal correction to Energy 0.517742 Eh
Thermal correction to Enthalpy 0.518686 Eh
Thermal correction to Gibbs Free Energy 0.441098 Eh
Sum of electronic and zero-point Energies -1044.122663 Eh
Sum of electronic and thermal Energies -1044.098149 Eh
Sum of electronic and thermal Enthalpies -1044.097205 Eh
Sum of electronic and thermal Free Energies -1044.174793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0855 1.2120 -0.0075 5.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1594 -145.0438 -150.1118 -14.9068 23.2040 -0.0124

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