GENERAL INFO

Title: 000275166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O3
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: -1000.89769150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4172 1.6116 -2.1443 2.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4851 -137.4791 -132.4196 3.2765 3.3487 5.2398

JOB |

Energies

Energy Value Units
SCF Done: -1000.89759916 Eh
Zero-point correction 0.387803 Eh
Thermal correction to Energy 0.410614 Eh
Thermal correction to Enthalpy 0.411558 Eh
Thermal correction to Gibbs Free Energy 0.334021 Eh
Sum of electronic and zero-point Energies -1000.509796 Eh
Sum of electronic and thermal Energies -1000.486985 Eh
Sum of electronic and thermal Enthalpies -1000.486041 Eh
Sum of electronic and thermal Free Energies -1000.563578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4158 -1.3644 2.3095 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4700 -136.3824 -134.0267 -3.6673 -2.9206 5.8927

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