GENERAL INFO

Title: 000156908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1147.59390134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9808 2.8431 0.0316 3.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6952 -163.1597 -148.2882 17.0510 -0.4360 -0.5588

JOB |

Energies

Energy Value Units
SCF Done: -1147.59389471 Eh
Zero-point correction 0.330686 Eh
Thermal correction to Energy 0.353369 Eh
Thermal correction to Enthalpy 0.354314 Eh
Thermal correction to Gibbs Free Energy 0.273922 Eh
Sum of electronic and zero-point Energies -1147.263209 Eh
Sum of electronic and thermal Energies -1147.240525 Eh
Sum of electronic and thermal Enthalpies -1147.239581 Eh
Sum of electronic and thermal Free Energies -1147.319973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0064 -2.8245 0.0727 3.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7420 -162.8760 -148.2778 -18.3637 0.6841 0.0611

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