GENERAL INFO

Title: 000257864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O3
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: -1119.83108740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2060 -1.5737 -1.3504 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8524 -158.0190 -154.7718 -2.8717 -9.2952 -1.8900

JOB |

Energies

Energy Value Units
SCF Done: -1119.83102817 Eh
Zero-point correction 0.503876 Eh
Thermal correction to Energy 0.527619 Eh
Thermal correction to Enthalpy 0.528563 Eh
Thermal correction to Gibbs Free Energy 0.450792 Eh
Sum of electronic and zero-point Energies -1119.327152 Eh
Sum of electronic and thermal Energies -1119.303410 Eh
Sum of electronic and thermal Enthalpies -1119.302465 Eh
Sum of electronic and thermal Free Energies -1119.380236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2084 1.6491 -1.2575 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8081 -158.1057 -154.4634 -3.4928 8.9900 1.5187

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