GENERAL INFO

Title: 000233333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138852
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: -1222.65711019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8386 -0.8163 1.7506 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8606 -144.7434 -148.4610 -5.6266 -4.7007 5.9453

JOB |

Energies

Energy Value Units
SCF Done: -1222.65704782 Eh
Zero-point correction 0.340237 Eh
Thermal correction to Energy 0.361467 Eh
Thermal correction to Enthalpy 0.362411 Eh
Thermal correction to Gibbs Free Energy 0.286290 Eh
Sum of electronic and zero-point Energies -1222.316811 Eh
Sum of electronic and thermal Energies -1222.295581 Eh
Sum of electronic and thermal Enthalpies -1222.294637 Eh
Sum of electronic and thermal Free Energies -1222.370758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8454 -0.2977 1.9026 2.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0135 -141.7654 -150.9459 -6.7138 -3.1732 4.3159

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