GENERAL INFO

Title: 000243789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O6
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: -913.500677700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9988 -0.7022 -1.0515 3.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7422 -89.2687 -107.4847 8.6236 -2.5780 0.6943

JOB |

Energies

Energy Value Units
SCF Done: -913.500665616 Eh
Zero-point correction 0.200586 Eh
Thermal correction to Energy 0.216056 Eh
Thermal correction to Enthalpy 0.217001 Eh
Thermal correction to Gibbs Free Energy 0.155394 Eh
Sum of electronic and zero-point Energies -913.300079 Eh
Sum of electronic and thermal Energies -913.284609 Eh
Sum of electronic and thermal Enthalpies -913.283665 Eh
Sum of electronic and thermal Free Energies -913.345272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0587 -0.6240 -0.9206 3.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4319 -88.2579 -107.5104 7.4902 -3.3514 -1.4927

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