GENERAL INFO

Title: 000194797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121720
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: -1181.31267521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5443 -1.0786 4.2530 8.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5057 -153.4695 -142.5612 25.1523 -19.0727 1.5129

JOB |

Energies

Energy Value Units
SCF Done: -1181.31266602 Eh
Zero-point correction 0.279512 Eh
Thermal correction to Energy 0.300119 Eh
Thermal correction to Enthalpy 0.301064 Eh
Thermal correction to Gibbs Free Energy 0.230334 Eh
Sum of electronic and zero-point Energies -1181.033154 Eh
Sum of electronic and thermal Energies -1181.012547 Eh
Sum of electronic and thermal Enthalpies -1181.011602 Eh
Sum of electronic and thermal Free Energies -1181.082332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6483 0.9961 -4.0837 8.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3722 -153.1382 -142.5162 -27.0713 20.9945 1.3684

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