GENERAL INFO

Title: 000224441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O3
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: -1043.73712037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4875 -0.8219 -0.7451 2.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9601 -138.2481 -147.4455 -11.8807 18.6233 2.7895

JOB |

Energies

Energy Value Units
SCF Done: -1043.73714464 Eh
Zero-point correction 0.490475 Eh
Thermal correction to Energy 0.513904 Eh
Thermal correction to Enthalpy 0.514848 Eh
Thermal correction to Gibbs Free Energy 0.438791 Eh
Sum of electronic and zero-point Energies -1043.246670 Eh
Sum of electronic and thermal Energies -1043.223241 Eh
Sum of electronic and thermal Enthalpies -1043.222297 Eh
Sum of electronic and thermal Free Energies -1043.298353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5070 -0.7428 0.7621 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7569 -139.0501 -147.1421 13.4401 18.0830 -3.3848

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