GENERAL INFO

Title: 000241938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146828
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: -1003.30101314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7000 -0.6406 -0.0470 0.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6481 -130.8599 -136.1863 -7.5753 -2.0910 -1.8133

JOB |

Energies

Energy Value Units
SCF Done: -1003.30100135 Eh
Zero-point correction 0.436645 Eh
Thermal correction to Energy 0.459555 Eh
Thermal correction to Enthalpy 0.460499 Eh
Thermal correction to Gibbs Free Energy 0.387126 Eh
Sum of electronic and zero-point Energies -1002.864356 Eh
Sum of electronic and thermal Energies -1002.841446 Eh
Sum of electronic and thermal Enthalpies -1002.840502 Eh
Sum of electronic and thermal Free Energies -1002.913875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7025 0.6336 0.0865 0.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6099 -130.6920 -136.3963 7.5155 2.5518 -1.4881

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