GENERAL INFO

Title: 000153139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1295.70209798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5952 5.1427 0.5781 5.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7738 -158.3093 -147.7301 -22.3244 -5.2103 -4.2354

JOB |

Energies

Energy Value Units
SCF Done: -1295.70208034 Eh
Zero-point correction 0.309043 Eh
Thermal correction to Energy 0.332866 Eh
Thermal correction to Enthalpy 0.333810 Eh
Thermal correction to Gibbs Free Energy 0.250892 Eh
Sum of electronic and zero-point Energies -1295.393037 Eh
Sum of electronic and thermal Energies -1295.369214 Eh
Sum of electronic and thermal Enthalpies -1295.368270 Eh
Sum of electronic and thermal Free Energies -1295.451189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6771 -5.0923 0.6460 5.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0478 -157.8185 -147.7127 -22.0411 6.0871 4.0912

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