GENERAL INFO

Title: 000266195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O2
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: -928.131408931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8421 0.5864 1.5272 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9853 -130.5608 -132.9746 -17.4552 2.3323 6.3205

JOB |

Energies

Energy Value Units
SCF Done: -928.131417305 Eh
Zero-point correction 0.435064 Eh
Thermal correction to Energy 0.455909 Eh
Thermal correction to Enthalpy 0.456853 Eh
Thermal correction to Gibbs Free Energy 0.386125 Eh
Sum of electronic and zero-point Energies -927.696353 Eh
Sum of electronic and thermal Energies -927.675509 Eh
Sum of electronic and thermal Enthalpies -927.674564 Eh
Sum of electronic and thermal Free Energies -927.745292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8598 -0.5999 1.5003 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0570 -130.3673 -133.2425 -17.4922 -2.4054 -6.0046

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