GENERAL INFO

Title: 000047293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -928.132471461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 -2.4624 -2.4453 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2613 -130.5581 -131.6883 3.7275 0.0754 2.3122

JOB |

Energies

Energy Value Units
SCF Done: -928.132483496 Eh
Zero-point correction 0.434804 Eh
Thermal correction to Energy 0.455707 Eh
Thermal correction to Enthalpy 0.456651 Eh
Thermal correction to Gibbs Free Energy 0.387236 Eh
Sum of electronic and zero-point Energies -927.697680 Eh
Sum of electronic and thermal Energies -927.676776 Eh
Sum of electronic and thermal Enthalpies -927.675832 Eh
Sum of electronic and thermal Free Energies -927.745248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 -2.4120 2.4948 3.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2858 -130.4926 -131.7050 -3.9938 0.4129 -2.3759

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