GENERAL INFO

Title: 000189267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1148.78181453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4485 1.0425 1.9406 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4827 -145.4771 -143.7504 11.5326 12.3726 0.5658

JOB |

Energies

Energy Value Units
SCF Done: -1148.78179936 Eh
Zero-point correction 0.349659 Eh
Thermal correction to Energy 0.373885 Eh
Thermal correction to Enthalpy 0.374829 Eh
Thermal correction to Gibbs Free Energy 0.293769 Eh
Sum of electronic and zero-point Energies -1148.432141 Eh
Sum of electronic and thermal Energies -1148.407915 Eh
Sum of electronic and thermal Enthalpies -1148.406970 Eh
Sum of electronic and thermal Free Energies -1148.488031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1941 1.5729 1.7467 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8737 -142.9284 -149.8117 -11.5840 -4.3110 -1.1376

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