GENERAL INFO

Title: 000187147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 6
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: -1222.71924033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5246 -2.0463 0.1933 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4012 -156.0033 -150.1651 -0.0352 -10.9445 5.0635

JOB |

Energies

Energy Value Units
SCF Done: -1222.71923953 Eh
Zero-point correction 0.336201 Eh
Thermal correction to Energy 0.358731 Eh
Thermal correction to Enthalpy 0.359675 Eh
Thermal correction to Gibbs Free Energy 0.285003 Eh
Sum of electronic and zero-point Energies -1222.383038 Eh
Sum of electronic and thermal Energies -1222.360509 Eh
Sum of electronic and thermal Enthalpies -1222.359565 Eh
Sum of electronic and thermal Free Energies -1222.434236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5307 2.0518 -0.0903 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1639 -156.5402 -149.7855 -0.3998 10.7758 4.7029

Report data Creative Commons License
This HTML file Creative Commons License