GENERAL INFO

Title: 000014995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 5
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: -1149.88216878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9913 -0.2941 0.6445 5.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4747 -136.5504 -141.4462 7.3182 10.8722 5.4781

JOB |

Energies

Energy Value Units
SCF Done: -1149.88214698 Eh
Zero-point correction 0.374959 Eh
Thermal correction to Energy 0.399934 Eh
Thermal correction to Enthalpy 0.400878 Eh
Thermal correction to Gibbs Free Energy 0.319795 Eh
Sum of electronic and zero-point Energies -1149.507188 Eh
Sum of electronic and thermal Energies -1149.482213 Eh
Sum of electronic and thermal Enthalpies -1149.481269 Eh
Sum of electronic and thermal Free Energies -1149.562352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9636 -0.0462 -0.8824 5.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5151 -138.7257 -141.5041 -7.3268 12.5606 -4.6755

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