GENERAL INFO

Title: 000038522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 4
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: -1150.95936872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6470 -3.8551 -1.2777 4.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1049 -132.2257 -152.9630 -12.7754 -0.2956 0.2091

JOB |

Energies

Energy Value Units
SCF Done: -1150.95935009 Eh
Zero-point correction 0.380054 Eh
Thermal correction to Energy 0.404308 Eh
Thermal correction to Enthalpy 0.405252 Eh
Thermal correction to Gibbs Free Energy 0.325879 Eh
Sum of electronic and zero-point Energies -1150.579296 Eh
Sum of electronic and thermal Energies -1150.555042 Eh
Sum of electronic and thermal Enthalpies -1150.554098 Eh
Sum of electronic and thermal Free Energies -1150.633471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8596 4.4608 0.3741 4.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2800 -149.1669 -152.7200 -2.8682 -0.4089 -0.7405

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