GENERAL INFO

Title: 000248270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.23323404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2758 0.6993 -0.4390 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2255 -138.5500 -135.6655 7.1656 18.4540 -1.6731

JOB |

Energies

Energy Value Units
SCF Done: -1003.23323845 Eh
Zero-point correction 0.437369 Eh
Thermal correction to Energy 0.459501 Eh
Thermal correction to Enthalpy 0.460445 Eh
Thermal correction to Gibbs Free Energy 0.387754 Eh
Sum of electronic and zero-point Energies -1002.795869 Eh
Sum of electronic and thermal Energies -1002.773737 Eh
Sum of electronic and thermal Enthalpies -1002.772793 Eh
Sum of electronic and thermal Free Energies -1002.845485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2766 -0.6596 0.4879 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7007 -138.6587 -136.2291 -6.8397 -19.3294 -1.9704

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