GENERAL INFO

Title: 000237433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144511
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: -971.820591126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3282 3.3320 -0.2905 7.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8005 -114.3977 -125.2741 -31.9198 4.3337 -0.8670

JOB |

Energies

Energy Value Units
SCF Done: -971.820593812 Eh
Zero-point correction 0.253293 Eh
Thermal correction to Energy 0.271934 Eh
Thermal correction to Enthalpy 0.272878 Eh
Thermal correction to Gibbs Free Energy 0.203350 Eh
Sum of electronic and zero-point Energies -971.567301 Eh
Sum of electronic and thermal Energies -971.548660 Eh
Sum of electronic and thermal Enthalpies -971.547716 Eh
Sum of electronic and thermal Free Energies -971.617244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4176 -3.1696 0.0224 7.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8999 -116.4392 -125.3150 -32.8429 0.0627 -0.0233

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