GENERAL INFO

Title: 000299946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O8
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: -1219.58185032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9680 -0.9804 -0.3189 6.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0961 -147.1988 -143.8938 -9.9168 -3.4455 13.1228

JOB |

Energies

Energy Value Units
SCF Done: -1219.58182524 Eh
Zero-point correction 0.298183 Eh
Thermal correction to Energy 0.320696 Eh
Thermal correction to Enthalpy 0.321640 Eh
Thermal correction to Gibbs Free Energy 0.247758 Eh
Sum of electronic and zero-point Energies -1219.283643 Eh
Sum of electronic and thermal Energies -1219.261130 Eh
Sum of electronic and thermal Enthalpies -1219.260185 Eh
Sum of electronic and thermal Free Energies -1219.334067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0013 0.8130 -0.0670 6.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4036 -147.5364 -144.3014 -8.7941 1.8074 -12.7420

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