GENERAL INFO

Title: 000086598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1218.20439670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1905 -6.4881 1.2821 6.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4328 -154.7005 -140.3673 -3.1793 -13.8037 4.2512

JOB |

Energies

Energy Value Units
SCF Done: -1218.20430393 Eh
Zero-point correction 0.261281 Eh
Thermal correction to Energy 0.282559 Eh
Thermal correction to Enthalpy 0.283503 Eh
Thermal correction to Gibbs Free Energy 0.205609 Eh
Sum of electronic and zero-point Energies -1217.943023 Eh
Sum of electronic and thermal Energies -1217.921745 Eh
Sum of electronic and thermal Enthalpies -1217.920801 Eh
Sum of electronic and thermal Free Energies -1217.998695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 -6.6147 0.0232 6.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5655 -153.3004 -139.1702 -0.3645 -14.2696 0.4185

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