GENERAL INFO

Title: 000102328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1079.27286737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0388 -3.4226 -1.8451 4.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1514 -129.9576 -147.6596 20.2294 19.7790 -0.1699

JOB |

Energies

Energy Value Units
SCF Done: -1079.27282400 Eh
Zero-point correction 0.445953 Eh
Thermal correction to Energy 0.470255 Eh
Thermal correction to Enthalpy 0.471199 Eh
Thermal correction to Gibbs Free Energy 0.394215 Eh
Sum of electronic and zero-point Energies -1078.826871 Eh
Sum of electronic and thermal Energies -1078.802569 Eh
Sum of electronic and thermal Enthalpies -1078.801625 Eh
Sum of electronic and thermal Free Energies -1078.878610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0161 -3.5183 -1.6965 4.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0632 -130.6271 -147.4607 21.6702 18.8204 -1.0317

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