GENERAL INFO

Title: 000273494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6
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: -1222.73902647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9128 -6.2639 0.6306 7.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1578 -157.2248 -148.7550 28.1825 5.2239 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -1222.73899905 Eh
Zero-point correction 0.336004 Eh
Thermal correction to Energy 0.359840 Eh
Thermal correction to Enthalpy 0.360785 Eh
Thermal correction to Gibbs Free Energy 0.278627 Eh
Sum of electronic and zero-point Energies -1222.402995 Eh
Sum of electronic and thermal Energies -1222.379159 Eh
Sum of electronic and thermal Enthalpies -1222.378214 Eh
Sum of electronic and thermal Free Energies -1222.460372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5265 -6.4385 1.0264 7.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6458 -160.3727 -148.8472 27.3385 3.3292 0.3367

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