GENERAL INFO

Title: 000168966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1181.28889973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8981 -1.2637 -1.9749 7.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1915 -105.5966 -139.3453 4.3939 -2.6872 2.9458

JOB |

Energies

Energy Value Units
SCF Done: -1181.28894592 Eh
Zero-point correction 0.275039 Eh
Thermal correction to Energy 0.297974 Eh
Thermal correction to Enthalpy 0.298918 Eh
Thermal correction to Gibbs Free Energy 0.221761 Eh
Sum of electronic and zero-point Energies -1181.013907 Eh
Sum of electronic and thermal Energies -1180.990972 Eh
Sum of electronic and thermal Enthalpies -1180.990028 Eh
Sum of electronic and thermal Free Energies -1181.067185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9100 -0.1657 -2.3016 7.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1483 -107.6723 -140.8261 9.4961 -3.8626 2.0479

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