GENERAL INFO

Title: 000234707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O3
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: -726.152798069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7421 3.3316 -1.6979 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2579 -93.9694 -94.6592 11.9880 -4.7499 1.2342

JOB |

Energies

Energy Value Units
SCF Done: -726.152800765 Eh
Zero-point correction 0.196496 Eh
Thermal correction to Energy 0.208919 Eh
Thermal correction to Enthalpy 0.209863 Eh
Thermal correction to Gibbs Free Energy 0.157964 Eh
Sum of electronic and zero-point Energies -725.956305 Eh
Sum of electronic and thermal Energies -725.943882 Eh
Sum of electronic and thermal Enthalpies -725.942937 Eh
Sum of electronic and thermal Free Energies -725.994837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6751 -3.3957 1.6777 4.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0481 -94.6786 -94.5552 -11.2746 4.5445 1.2676

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