GENERAL INFO

Title: 000179204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1006.47803915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3548 -0.8689 0.0244 0.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7944 -141.0728 -137.1012 1.2166 -1.0405 3.8358

JOB |

Energies

Energy Value Units
SCF Done: -1006.47790528 Eh
Zero-point correction 0.478527 Eh
Thermal correction to Energy 0.506797 Eh
Thermal correction to Enthalpy 0.507742 Eh
Thermal correction to Gibbs Free Energy 0.416298 Eh
Sum of electronic and zero-point Energies -1005.999378 Eh
Sum of electronic and thermal Energies -1005.971108 Eh
Sum of electronic and thermal Enthalpies -1005.970164 Eh
Sum of electronic and thermal Free Energies -1006.061607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -0.6687 0.5071 0.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3150 -135.8946 -141.5024 0.6940 -2.6558 2.6236

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