GENERAL INFO

Title: 000053508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1078.12874315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 -1.7897 0.3451 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1387 -145.2157 -139.0419 -4.7834 -6.6632 -4.2814

JOB |

Energies

Energy Value Units
SCF Done: -1078.12875566 Eh
Zero-point correction 0.420735 Eh
Thermal correction to Energy 0.445739 Eh
Thermal correction to Enthalpy 0.446683 Eh
Thermal correction to Gibbs Free Energy 0.362087 Eh
Sum of electronic and zero-point Energies -1077.708021 Eh
Sum of electronic and thermal Energies -1077.683017 Eh
Sum of electronic and thermal Enthalpies -1077.682073 Eh
Sum of electronic and thermal Free Energies -1077.766668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 1.6002 0.8740 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5557 -147.4688 -136.6524 -6.4285 4.5549 1.2903

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