GENERAL INFO

Title: 000235734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O6
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: -1143.06922935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.7972 2.9307 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7845 -107.0412 -149.8328 0.0910 -0.0383 -7.9609

JOB |

Energies

Energy Value Units
SCF Done: -1143.06923191 Eh
Zero-point correction 0.255704 Eh
Thermal correction to Energy 0.276714 Eh
Thermal correction to Enthalpy 0.277658 Eh
Thermal correction to Gibbs Free Energy 0.204795 Eh
Sum of electronic and zero-point Energies -1142.813528 Eh
Sum of electronic and thermal Energies -1142.792518 Eh
Sum of electronic and thermal Enthalpies -1142.791574 Eh
Sum of electronic and thermal Free Energies -1142.864437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.6992 -2.9556 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7852 -106.3963 -149.7158 -0.0463 -0.0073 6.1073

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