GENERAL INFO

Title: 000169313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 4
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: -818.560668224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0056 1.0696 1.8237 3.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9152 -84.4407 -104.5219 -3.3330 3.5999 0.4013

JOB |

Energies

Energy Value Units
SCF Done: -818.560662804 Eh
Zero-point correction 0.210610 Eh
Thermal correction to Energy 0.225794 Eh
Thermal correction to Enthalpy 0.226739 Eh
Thermal correction to Gibbs Free Energy 0.166132 Eh
Sum of electronic and zero-point Energies -818.350052 Eh
Sum of electronic and thermal Energies -818.334868 Eh
Sum of electronic and thermal Enthalpies -818.333924 Eh
Sum of electronic and thermal Free Energies -818.394531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0010 1.1246 1.7982 3.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9050 -84.6368 -104.7125 -3.3236 3.4481 -0.8673

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