GENERAL INFO

Title: 000023670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15944
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: -1181.31921928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4594 8.6739 -1.5587 9.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7403 -135.6819 -130.2542 -35.2023 7.0694 3.1126

JOB |

Energies

Energy Value Units
SCF Done: -1181.31919495 Eh
Zero-point correction 0.281882 Eh
Thermal correction to Energy 0.301528 Eh
Thermal correction to Enthalpy 0.302472 Eh
Thermal correction to Gibbs Free Energy 0.233422 Eh
Sum of electronic and zero-point Energies -1181.037313 Eh
Sum of electronic and thermal Energies -1181.017667 Eh
Sum of electronic and thermal Enthalpies -1181.016723 Eh
Sum of electronic and thermal Free Energies -1181.085773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5756 8.4613 2.2394 9.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1567 -132.9930 -130.9463 33.1991 10.0505 -3.5419

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