GENERAL INFO

Title: 000060206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37327
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: -1181.32917779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6258 -0.1829 -0.0484 4.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0459 -140.9416 -142.9581 -1.8946 0.3310 -0.5621

JOB |

Energies

Energy Value Units
SCF Done: -1181.32913243 Eh
Zero-point correction 0.275933 Eh
Thermal correction to Energy 0.297930 Eh
Thermal correction to Enthalpy 0.298874 Eh
Thermal correction to Gibbs Free Energy 0.222512 Eh
Sum of electronic and zero-point Energies -1181.053199 Eh
Sum of electronic and thermal Energies -1181.031202 Eh
Sum of electronic and thermal Enthalpies -1181.030258 Eh
Sum of electronic and thermal Free Energies -1181.106621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6235 0.2137 0.0268 4.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8258 -140.8574 -143.0793 1.7984 0.2324 0.1455

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