GENERAL INFO

Title: 000286394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7NO4
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: -854.092003540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7749 -2.1852 -0.0431 6.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4683 -86.4144 -109.5255 -12.5165 -1.3147 0.5799

JOB |

Energies

Energy Value Units
SCF Done: -854.091976241 Eh
Zero-point correction 0.171014 Eh
Thermal correction to Energy 0.184578 Eh
Thermal correction to Enthalpy 0.185522 Eh
Thermal correction to Gibbs Free Energy 0.130407 Eh
Sum of electronic and zero-point Energies -853.920962 Eh
Sum of electronic and thermal Energies -853.907398 Eh
Sum of electronic and thermal Enthalpies -853.906454 Eh
Sum of electronic and thermal Free Energies -853.961569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7206 -2.3213 -0.0924 6.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5112 -86.8554 -109.5363 -12.2885 -0.4114 -1.4456

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