GENERAL INFO

Title: 000075498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 6 O 7
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: -1176.57621834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3218 -3.5339 -1.2161 4.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5331 -146.4657 -139.2952 12.4919 -10.6504 9.6735

JOB |

Energies

Energy Value Units
SCF Done: -1176.57620927 Eh
Zero-point correction 0.189180 Eh
Thermal correction to Energy 0.207505 Eh
Thermal correction to Enthalpy 0.208449 Eh
Thermal correction to Gibbs Free Energy 0.140969 Eh
Sum of electronic and zero-point Energies -1176.387029 Eh
Sum of electronic and thermal Energies -1176.368704 Eh
Sum of electronic and thermal Enthalpies -1176.367760 Eh
Sum of electronic and thermal Free Energies -1176.435240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2569 2.5335 -2.8013 4.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4025 -151.2617 -133.0129 12.9216 0.3296 -0.4064

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