GENERAL INFO

Title: 000124840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90576
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: -928.106324696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1407 0.1903 0.7540 3.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1494 -122.4857 -132.2102 -5.2495 -9.0692 -3.2978

JOB |

Energies

Energy Value Units
SCF Done: -928.106314843 Eh
Zero-point correction 0.434403 Eh
Thermal correction to Energy 0.454916 Eh
Thermal correction to Enthalpy 0.455860 Eh
Thermal correction to Gibbs Free Energy 0.387050 Eh
Sum of electronic and zero-point Energies -927.671912 Eh
Sum of electronic and thermal Energies -927.651399 Eh
Sum of electronic and thermal Enthalpies -927.650454 Eh
Sum of electronic and thermal Free Energies -927.719265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1411 -0.1622 0.7583 3.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5049 -122.3999 -132.2484 -4.7363 9.2251 3.2318

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