GENERAL INFO

Title: 000222847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O2
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: -964.954540234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1193 3.6543 -1.9848 6.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2509 -134.1810 -138.4715 12.7164 19.2456 1.2257

JOB |

Energies

Energy Value Units
SCF Done: -964.954586831 Eh
Zero-point correction 0.415885 Eh
Thermal correction to Energy 0.437272 Eh
Thermal correction to Enthalpy 0.438216 Eh
Thermal correction to Gibbs Free Energy 0.366775 Eh
Sum of electronic and zero-point Energies -964.538702 Eh
Sum of electronic and thermal Energies -964.517315 Eh
Sum of electronic and thermal Enthalpies -964.516371 Eh
Sum of electronic and thermal Free Energies -964.587812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0317 3.7145 2.0948 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0409 -133.8432 -139.4404 -12.0988 20.3437 -1.1504

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