GENERAL INFO

Title: 000242588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145927
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: -971.877794442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5169 -3.8053 -1.8375 4.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5843 -105.8336 -124.2696 13.4404 6.6936 -5.8520

JOB |

Energies

Energy Value Units
SCF Done: -971.877787029 Eh
Zero-point correction 0.254251 Eh
Thermal correction to Energy 0.272559 Eh
Thermal correction to Enthalpy 0.273503 Eh
Thermal correction to Gibbs Free Energy 0.206518 Eh
Sum of electronic and zero-point Energies -971.623536 Eh
Sum of electronic and thermal Energies -971.605228 Eh
Sum of electronic and thermal Enthalpies -971.604284 Eh
Sum of electronic and thermal Free Energies -971.671269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 3.7814 1.8646 4.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2334 -106.4723 -124.5303 -13.3502 -6.4573 -6.0638

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