GENERAL INFO

Title: 000193980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 6
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: -1144.24222577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2189 1.7364 -1.9397 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8584 -138.4879 -139.7237 15.7043 -6.1256 -6.1260

JOB |

Energies

Energy Value Units
SCF Done: -1144.24227375 Eh
Zero-point correction 0.279063 Eh
Thermal correction to Energy 0.300803 Eh
Thermal correction to Enthalpy 0.301748 Eh
Thermal correction to Gibbs Free Energy 0.223394 Eh
Sum of electronic and zero-point Energies -1143.963211 Eh
Sum of electronic and thermal Energies -1143.941470 Eh
Sum of electronic and thermal Enthalpies -1143.940526 Eh
Sum of electronic and thermal Free Energies -1144.018879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1187 -2.5444 -1.0677 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3655 -134.7782 -144.0384 16.0885 -2.3584 3.2736

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