GENERAL INFO

Title: 000068248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 6
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: -1027.63977793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6072 -5.5001 3.9669 10.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3217 -126.3622 -115.0538 9.1871 -0.3914 -2.9046

JOB |

Energies

Energy Value Units
SCF Done: -1027.63976749 Eh
Zero-point correction 0.216401 Eh
Thermal correction to Energy 0.234463 Eh
Thermal correction to Enthalpy 0.235408 Eh
Thermal correction to Gibbs Free Energy 0.170652 Eh
Sum of electronic and zero-point Energies -1027.423366 Eh
Sum of electronic and thermal Energies -1027.405304 Eh
Sum of electronic and thermal Enthalpies -1027.404360 Eh
Sum of electronic and thermal Free Energies -1027.469116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6631 6.6893 0.5319 10.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0689 -121.0737 -120.5032 8.6832 -5.0413 6.7582

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