GENERAL INFO

Title: 000101951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82419
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: -1006.62471141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8028 -1.0453 0.0833 2.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0158 -137.7971 -147.1532 5.9371 23.3538 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1006.62472699 Eh
Zero-point correction 0.490101 Eh
Thermal correction to Energy 0.513392 Eh
Thermal correction to Enthalpy 0.514336 Eh
Thermal correction to Gibbs Free Energy 0.439739 Eh
Sum of electronic and zero-point Energies -1006.134626 Eh
Sum of electronic and thermal Energies -1006.111335 Eh
Sum of electronic and thermal Enthalpies -1006.110391 Eh
Sum of electronic and thermal Free Energies -1006.184988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8113 -1.0210 0.1000 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2338 -137.9796 -147.1689 6.6992 23.3463 -0.3233

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