GENERAL INFO

Title: 000280209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O5
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: -838.322591041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1612 3.4497 0.8856 7.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3629 -95.1760 -99.0537 -28.0439 -3.5368 -2.1594

JOB |

Energies

Energy Value Units
SCF Done: -838.322542448 Eh
Zero-point correction 0.195844 Eh
Thermal correction to Energy 0.210652 Eh
Thermal correction to Enthalpy 0.211596 Eh
Thermal correction to Gibbs Free Energy 0.154256 Eh
Sum of electronic and zero-point Energies -838.126698 Eh
Sum of electronic and thermal Energies -838.111891 Eh
Sum of electronic and thermal Enthalpies -838.110947 Eh
Sum of electronic and thermal Free Energies -838.168286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3393 -3.2334 0.0092 7.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3771 -93.7576 -98.4204 29.4702 0.1716 -0.0658

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