GENERAL INFO

Title: 000220107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8O4
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: -876.223009831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6222 -0.3760 -1.5090 2.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6564 -106.0214 -113.3897 -15.6897 -6.0598 -6.0395

JOB |

Energies

Energy Value Units
SCF Done: -876.223035439 Eh
Zero-point correction 0.189417 Eh
Thermal correction to Energy 0.203928 Eh
Thermal correction to Enthalpy 0.204873 Eh
Thermal correction to Gibbs Free Energy 0.147189 Eh
Sum of electronic and zero-point Energies -876.033619 Eh
Sum of electronic and thermal Energies -876.019107 Eh
Sum of electronic and thermal Enthalpies -876.018163 Eh
Sum of electronic and thermal Free Energies -876.075846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6397 0.2839 1.5104 2.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7861 -104.4942 -113.5725 16.1760 6.5400 -5.5487

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