GENERAL INFO

Title: 000221037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O8
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: -1373.01096035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4374 0.6859 -0.4753 4.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8413 -146.9616 -167.7400 10.5603 1.8830 -5.1177

JOB |

Energies

Energy Value Units
SCF Done: -1373.01099775 Eh
Zero-point correction 0.344291 Eh
Thermal correction to Energy 0.369633 Eh
Thermal correction to Enthalpy 0.370578 Eh
Thermal correction to Gibbs Free Energy 0.286892 Eh
Sum of electronic and zero-point Energies -1372.666707 Eh
Sum of electronic and thermal Energies -1372.641364 Eh
Sum of electronic and thermal Enthalpies -1372.640420 Eh
Sum of electronic and thermal Free Energies -1372.724105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5115 -0.0184 -0.1911 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8265 -150.0885 -168.7282 15.6489 -3.9268 0.3323

Report data Creative Commons License
This HTML file Creative Commons License