GENERAL INFO

Title: 000134471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74416
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: -1006.58701123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5061 -1.2277 0.1151 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5381 -140.5905 -150.3888 -10.3268 -1.9083 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -1006.58701464 Eh
Zero-point correction 0.481432 Eh
Thermal correction to Energy 0.509274 Eh
Thermal correction to Enthalpy 0.510218 Eh
Thermal correction to Gibbs Free Energy 0.421487 Eh
Sum of electronic and zero-point Energies -1006.105583 Eh
Sum of electronic and thermal Energies -1006.077740 Eh
Sum of electronic and thermal Enthalpies -1006.076796 Eh
Sum of electronic and thermal Free Energies -1006.165527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5005 1.2540 0.0024 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1462 -140.6816 -150.4143 10.1286 2.7286 0.3158

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