GENERAL INFO

Title: 000124986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1293.36794001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5943 0.6110 0.4694 1.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4941 -154.0402 -143.7946 -6.9534 0.8031 -1.2443

JOB |

Energies

Energy Value Units
SCF Done: -1293.36798249 Eh
Zero-point correction 0.268374 Eh
Thermal correction to Energy 0.288697 Eh
Thermal correction to Enthalpy 0.289641 Eh
Thermal correction to Gibbs Free Energy 0.219734 Eh
Sum of electronic and zero-point Energies -1293.099608 Eh
Sum of electronic and thermal Energies -1293.079286 Eh
Sum of electronic and thermal Enthalpies -1293.078342 Eh
Sum of electronic and thermal Free Energies -1293.148248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5901 0.5556 0.5455 1.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2960 -153.7030 -144.1921 -7.1113 0.4051 -2.3962

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