GENERAL INFO

Title: 000186907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 6
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: -1104.95874012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7875 8.4358 1.3006 8.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3727 -131.3873 -125.3703 -31.4151 -7.0193 -2.8591

JOB |

Energies

Energy Value Units
SCF Done: -1104.95875188 Eh
Zero-point correction 0.253091 Eh
Thermal correction to Energy 0.271669 Eh
Thermal correction to Enthalpy 0.272613 Eh
Thermal correction to Gibbs Free Energy 0.205895 Eh
Sum of electronic and zero-point Energies -1104.705661 Eh
Sum of electronic and thermal Energies -1104.687083 Eh
Sum of electronic and thermal Enthalpies -1104.686139 Eh
Sum of electronic and thermal Free Energies -1104.752856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0738 8.4343 0.1953 8.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2739 -129.8135 -124.6283 -30.9653 -2.6697 -1.4426

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