GENERAL INFO

Title: 000072536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45829
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: -1041.30293194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0360 -2.0354 -5.0194 8.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5486 -134.7580 -145.8330 10.8450 19.4999 2.5606

JOB |

Energies

Energy Value Units
SCF Done: -1041.30282909 Eh
Zero-point correction 0.442635 Eh
Thermal correction to Energy 0.465120 Eh
Thermal correction to Enthalpy 0.466064 Eh
Thermal correction to Gibbs Free Energy 0.394117 Eh
Sum of electronic and zero-point Energies -1040.860194 Eh
Sum of electronic and thermal Energies -1040.837709 Eh
Sum of electronic and thermal Enthalpies -1040.836765 Eh
Sum of electronic and thermal Free Energies -1040.908712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0324 -1.8629 -5.0906 8.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4119 -135.1622 -145.3807 10.5569 20.5287 2.9303

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