GENERAL INFO

Title: 000252335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12O6
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: -1257.24498499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -0.0125 0.9398 0.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0727 -180.8510 -149.2877 25.4523 0.3560 -0.4654

JOB |

Energies

Energy Value Units
SCF Done: -1257.24498142 Eh
Zero-point correction 0.276014 Eh
Thermal correction to Energy 0.296334 Eh
Thermal correction to Enthalpy 0.297278 Eh
Thermal correction to Gibbs Free Energy 0.226995 Eh
Sum of electronic and zero-point Energies -1256.968968 Eh
Sum of electronic and thermal Energies -1256.948647 Eh
Sum of electronic and thermal Enthalpies -1256.947703 Eh
Sum of electronic and thermal Free Energies -1257.017986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 0.0000 -0.9399 0.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3531 -180.5772 -149.3255 -25.8462 0.0091 0.0341

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