GENERAL INFO

Title: 000195328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118639
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: -1105.02236458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5074 -2.8456 2.3352 4.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4313 -123.3867 -126.9804 15.4114 4.9170 -9.2528

JOB |

Energies

Energy Value Units
SCF Done: -1105.02238460 Eh
Zero-point correction 0.252097 Eh
Thermal correction to Energy 0.271871 Eh
Thermal correction to Enthalpy 0.272815 Eh
Thermal correction to Gibbs Free Energy 0.203981 Eh
Sum of electronic and zero-point Energies -1104.770288 Eh
Sum of electronic and thermal Energies -1104.750514 Eh
Sum of electronic and thermal Enthalpies -1104.749569 Eh
Sum of electronic and thermal Free Energies -1104.818404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 -3.2997 1.8514 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7657 -119.2655 -129.8173 14.0688 7.6912 -7.7728

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