GENERAL INFO

Title: 000274127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O7
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: -1142.06088077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3653 3.9089 -1.3704 9.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9465 -135.8819 -130.9809 16.8562 -6.3416 5.5937

JOB |

Energies

Energy Value Units
SCF Done: -1142.06089893 Eh
Zero-point correction 0.249841 Eh
Thermal correction to Energy 0.270176 Eh
Thermal correction to Enthalpy 0.271120 Eh
Thermal correction to Gibbs Free Energy 0.200368 Eh
Sum of electronic and zero-point Energies -1141.811058 Eh
Sum of electronic and thermal Energies -1141.790723 Eh
Sum of electronic and thermal Enthalpies -1141.789779 Eh
Sum of electronic and thermal Free Energies -1141.860531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5683 3.4925 -1.2371 9.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7459 -123.1609 -130.3145 -5.3531 7.0610 0.1248

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