GENERAL INFO

Title: 000169852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 8
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: -1215.98797015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.8638 -0.0010 0.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8779 -142.5518 -119.2079 -0.0407 -1.8410 0.0585

JOB |

Energies

Energy Value Units
SCF Done: -1215.98801242 Eh
Zero-point correction 0.229408 Eh
Thermal correction to Energy 0.250757 Eh
Thermal correction to Enthalpy 0.251701 Eh
Thermal correction to Gibbs Free Energy 0.174703 Eh
Sum of electronic and zero-point Energies -1215.758604 Eh
Sum of electronic and thermal Energies -1215.737256 Eh
Sum of electronic and thermal Enthalpies -1215.736312 Eh
Sum of electronic and thermal Free Energies -1215.813310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0007 -0.8638 0.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3016 -117.7868 -142.5078 -7.4772 -0.0488 -0.0588

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