GENERAL INFO

Title: 000229724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.834897035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3937 0.8650 -1.6935 5.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3485 -120.9593 -112.8663 15.6090 -6.8149 2.1033

JOB |

Energies

Energy Value Units
SCF Done: -971.834849218 Eh
Zero-point correction 0.253945 Eh
Thermal correction to Energy 0.272296 Eh
Thermal correction to Enthalpy 0.273241 Eh
Thermal correction to Gibbs Free Energy 0.202882 Eh
Sum of electronic and zero-point Energies -971.580905 Eh
Sum of electronic and thermal Energies -971.562553 Eh
Sum of electronic and thermal Enthalpies -971.561609 Eh
Sum of electronic and thermal Free Energies -971.631967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3901 1.6791 -0.9103 5.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6582 -119.6597 -113.6659 16.2979 3.7868 -3.1169

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