GENERAL INFO

Title: 000086498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 8
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: -1294.55884515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -0.0120 -1.3620 1.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1651 -139.0859 -155.6733 -16.8795 0.0198 -0.1039

JOB |

Energies

Energy Value Units
SCF Done: -1294.55884109 Eh
Zero-point correction 0.287290 Eh
Thermal correction to Energy 0.311021 Eh
Thermal correction to Enthalpy 0.311965 Eh
Thermal correction to Gibbs Free Energy 0.229349 Eh
Sum of electronic and zero-point Energies -1294.271551 Eh
Sum of electronic and thermal Energies -1294.247821 Eh
Sum of electronic and thermal Enthalpies -1294.246876 Eh
Sum of electronic and thermal Free Energies -1294.329493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.0000 -1.3621 1.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9887 -139.2618 -155.5622 -16.6947 0.0222 -0.0054

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