GENERAL INFO

Title: 000104757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1180.09021235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1568 6.6110 0.2944 7.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5967 -142.4702 -127.2898 -23.3303 -2.2284 2.1222

JOB |

Energies

Energy Value Units
SCF Done: -1180.09025535 Eh
Zero-point correction 0.256762 Eh
Thermal correction to Energy 0.276556 Eh
Thermal correction to Enthalpy 0.277500 Eh
Thermal correction to Gibbs Free Energy 0.208326 Eh
Sum of electronic and zero-point Energies -1179.833493 Eh
Sum of electronic and thermal Energies -1179.813699 Eh
Sum of electronic and thermal Enthalpies -1179.812755 Eh
Sum of electronic and thermal Free Energies -1179.881929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8987 6.7305 -0.2418 7.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6888 -144.8927 -127.3553 23.7437 -2.1820 -2.0945

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