GENERAL INFO

Title: 000228656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O3
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: -1040.13632588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5668 0.4974 -0.9791 1.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9625 -139.1647 -143.4935 -3.7906 -2.8373 3.5081

JOB |

Energies

Energy Value Units
SCF Done: -1040.13638017 Eh
Zero-point correction 0.417372 Eh
Thermal correction to Energy 0.441077 Eh
Thermal correction to Enthalpy 0.442021 Eh
Thermal correction to Gibbs Free Energy 0.360260 Eh
Sum of electronic and zero-point Energies -1039.719009 Eh
Sum of electronic and thermal Energies -1039.695303 Eh
Sum of electronic and thermal Enthalpies -1039.694359 Eh
Sum of electronic and thermal Free Energies -1039.776120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5613 -0.4372 -1.0103 1.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3943 -137.9427 -141.9047 -3.8235 3.1663 -4.9063

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