GENERAL INFO

Title: 000134503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74394
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: -928.038980629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8507 1.5172 -2.1539 3.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9546 -123.4232 -133.7413 -2.7617 0.5736 0.0901

JOB |

Energies

Energy Value Units
SCF Done: -928.038998639 Eh
Zero-point correction 0.432394 Eh
Thermal correction to Energy 0.453615 Eh
Thermal correction to Enthalpy 0.454559 Eh
Thermal correction to Gibbs Free Energy 0.384462 Eh
Sum of electronic and zero-point Energies -927.606604 Eh
Sum of electronic and thermal Energies -927.585384 Eh
Sum of electronic and thermal Enthalpies -927.584440 Eh
Sum of electronic and thermal Free Energies -927.654537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8927 -1.5016 2.1282 3.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1470 -123.5048 -133.5693 2.7485 -0.5382 0.0938

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