GENERAL INFO

Title: 000220205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O6
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: -1220.34298777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 4.0570 4.0395 5.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8677 -147.5608 -147.5040 6.5357 -5.8077 6.8471

JOB |

Energies

Energy Value Units
SCF Done: -1220.34292391 Eh
Zero-point correction 0.290088 Eh
Thermal correction to Energy 0.310736 Eh
Thermal correction to Enthalpy 0.311680 Eh
Thermal correction to Gibbs Free Energy 0.238709 Eh
Sum of electronic and zero-point Energies -1220.052836 Eh
Sum of electronic and thermal Energies -1220.032188 Eh
Sum of electronic and thermal Enthalpies -1220.031244 Eh
Sum of electronic and thermal Free Energies -1220.104214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.7250 0.0021 5.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1970 -139.0842 -155.0449 -0.0051 -4.6804 -0.0010

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