GENERAL INFO

Title: 000183732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -966.166723579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0261 -3.0584 -0.3252 3.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2469 -135.0158 -140.3260 9.7807 1.9298 -0.0971

JOB |

Energies

Energy Value Units
SCF Done: -966.166747864 Eh
Zero-point correction 0.435549 Eh
Thermal correction to Energy 0.459861 Eh
Thermal correction to Enthalpy 0.460806 Eh
Thermal correction to Gibbs Free Energy 0.377805 Eh
Sum of electronic and zero-point Energies -965.731199 Eh
Sum of electronic and thermal Energies -965.706886 Eh
Sum of electronic and thermal Enthalpies -965.705942 Eh
Sum of electronic and thermal Free Energies -965.788943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1264 3.0721 0.0406 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6154 -137.1571 -140.2409 -9.7851 -1.1246 -0.3358

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