GENERAL INFO

Title: 000240335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O6
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: -950.401939647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8345 -0.0052 -1.5960 3.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1080 -120.0271 -103.1805 -0.0516 -0.9919 -4.6087

JOB |

Energies

Energy Value Units
SCF Done: -950.401948464 Eh
Zero-point correction 0.182105 Eh
Thermal correction to Energy 0.198579 Eh
Thermal correction to Enthalpy 0.199523 Eh
Thermal correction to Gibbs Free Energy 0.137955 Eh
Sum of electronic and zero-point Energies -950.219843 Eh
Sum of electronic and thermal Energies -950.203370 Eh
Sum of electronic and thermal Enthalpies -950.202426 Eh
Sum of electronic and thermal Free Energies -950.263994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0242 -0.1239 1.1909 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5246 -120.2327 -103.5676 0.8023 3.9011 3.9493

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