GENERAL INFO

Title: 000171009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.21312882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5861 -1.0549 2.1761 5.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9265 -136.1194 -146.6596 1.2901 4.8792 -0.8750

JOB |

Energies

Energy Value Units
SCF Done: -1041.21322759 Eh
Zero-point correction 0.442834 Eh
Thermal correction to Energy 0.465341 Eh
Thermal correction to Enthalpy 0.466285 Eh
Thermal correction to Gibbs Free Energy 0.392645 Eh
Sum of electronic and zero-point Energies -1040.770394 Eh
Sum of electronic and thermal Energies -1040.747886 Eh
Sum of electronic and thermal Enthalpies -1040.746942 Eh
Sum of electronic and thermal Free Energies -1040.820582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5268 1.0198 -2.3122 5.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2295 -136.1659 -146.5393 -1.4623 -4.0812 -0.9804

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