GENERAL INFO

Title: 000280737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O6
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: -1066.93699266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8333 -1.0690 -0.0015 3.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0268 -146.1675 -128.1195 -12.3778 -0.0026 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1066.93699322 Eh
Zero-point correction 0.246005 Eh
Thermal correction to Energy 0.264816 Eh
Thermal correction to Enthalpy 0.265761 Eh
Thermal correction to Gibbs Free Energy 0.199507 Eh
Sum of electronic and zero-point Energies -1066.690988 Eh
Sum of electronic and thermal Energies -1066.672177 Eh
Sum of electronic and thermal Enthalpies -1066.671233 Eh
Sum of electronic and thermal Free Energies -1066.737486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8366 1.0570 0.0011 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0097 -146.3886 -128.1195 11.8276 -0.0008 0.0025

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