GENERAL INFO

Title: 000022286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 2
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: -1004.07583278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0271 1.5831 -1.2255 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6949 -142.7268 -137.6388 8.6032 -0.8338 -1.7017

JOB |

Energies

Energy Value Units
SCF Done: -1004.07584089 Eh
Zero-point correction 0.440426 Eh
Thermal correction to Energy 0.464096 Eh
Thermal correction to Enthalpy 0.465040 Eh
Thermal correction to Gibbs Free Energy 0.389406 Eh
Sum of electronic and zero-point Energies -1003.635415 Eh
Sum of electronic and thermal Energies -1003.611745 Eh
Sum of electronic and thermal Enthalpies -1003.610801 Eh
Sum of electronic and thermal Free Energies -1003.686435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0006 1.6277 1.2326 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7543 -142.6433 -137.6510 -8.4431 -0.5072 1.9071

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