GENERAL INFO

Title: 000196617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1002.02141946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 2.5424 3.6736 4.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4547 -138.6268 -139.6762 -20.0865 7.8898 4.4238

JOB |

Energies

Energy Value Units
SCF Done: -1002.02143560 Eh
Zero-point correction 0.416895 Eh
Thermal correction to Energy 0.437561 Eh
Thermal correction to Enthalpy 0.438505 Eh
Thermal correction to Gibbs Free Energy 0.368809 Eh
Sum of electronic and zero-point Energies -1001.604540 Eh
Sum of electronic and thermal Energies -1001.583875 Eh
Sum of electronic and thermal Enthalpies -1001.582931 Eh
Sum of electronic and thermal Free Energies -1001.652626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7789 -1.3796 4.2442 4.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5736 -140.2063 -137.1675 -20.6274 -1.6374 -3.6994

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