GENERAL INFO

Title: 000075592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 9
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: -1329.27947759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 -0.0158 -0.0045 0.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9520 -147.5578 -151.9070 -13.3777 -22.6546 -8.6594

JOB |

Energies

Energy Value Units
SCF Done: -1329.27948686 Eh
Zero-point correction 0.240394 Eh
Thermal correction to Energy 0.263595 Eh
Thermal correction to Enthalpy 0.264539 Eh
Thermal correction to Gibbs Free Energy 0.184494 Eh
Sum of electronic and zero-point Energies -1329.039093 Eh
Sum of electronic and thermal Energies -1329.015892 Eh
Sum of electronic and thermal Enthalpies -1329.014947 Eh
Sum of electronic and thermal Free Energies -1329.094993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.0095 -0.0140 0.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7096 -140.9922 -162.7195 -0.0273 -22.4854 -0.0681

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