GENERAL INFO

Title: 000193309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1154.46540607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2033 0.1908 -0.3727 0.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3093 -142.9506 -156.7649 -1.3714 3.6253 4.3691

JOB |

Energies

Energy Value Units
SCF Done: -1154.46557095 Eh
Zero-point correction 0.448579 Eh
Thermal correction to Energy 0.475818 Eh
Thermal correction to Enthalpy 0.476762 Eh
Thermal correction to Gibbs Free Energy 0.391087 Eh
Sum of electronic and zero-point Energies -1154.016992 Eh
Sum of electronic and thermal Energies -1153.989753 Eh
Sum of electronic and thermal Enthalpies -1153.988809 Eh
Sum of electronic and thermal Free Energies -1154.074484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2252 0.1820 -0.3655 0.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9632 -143.0145 -157.0656 -1.1520 2.8795 4.4970

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