GENERAL INFO

Title: 000287247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4
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: -818.526659121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3481 -1.9228 0.2426 4.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7056 -86.0779 -100.0920 -19.5121 0.5872 -1.1382

JOB |

Energies

Energy Value Units
SCF Done: -818.526655204 Eh
Zero-point correction 0.210019 Eh
Thermal correction to Energy 0.225149 Eh
Thermal correction to Enthalpy 0.226093 Eh
Thermal correction to Gibbs Free Energy 0.167249 Eh
Sum of electronic and zero-point Energies -818.316636 Eh
Sum of electronic and thermal Energies -818.301507 Eh
Sum of electronic and thermal Enthalpies -818.300562 Eh
Sum of electronic and thermal Free Energies -818.359406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3570 -1.9177 0.0000 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3143 -86.1408 -100.1423 19.3923 0.0231 -0.0273

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