GENERAL INFO

Title: 000251430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O6
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: -1299.97406110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5277 -1.6999 -0.0119 3.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0150 -193.7386 -150.2568 -21.0858 10.2833 -14.1234

JOB |

Energies

Energy Value Units
SCF Done: -1299.97403363 Eh
Zero-point correction 0.366966 Eh
Thermal correction to Energy 0.393903 Eh
Thermal correction to Enthalpy 0.394847 Eh
Thermal correction to Gibbs Free Energy 0.308121 Eh
Sum of electronic and zero-point Energies -1299.607067 Eh
Sum of electronic and thermal Energies -1299.580130 Eh
Sum of electronic and thermal Enthalpies -1299.579186 Eh
Sum of electronic and thermal Free Energies -1299.665912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8803 0.5253 0.0591 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2366 -169.5415 -155.8455 -38.0114 0.6655 18.1148

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