GENERAL INFO

Title: 000238675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4
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: -856.590989158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1727 1.6403 -1.2608 3.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1074 -110.7992 -94.5404 -8.8963 2.0793 -0.9710

JOB |

Energies

Energy Value Units
SCF Done: -856.590984168 Eh
Zero-point correction 0.215934 Eh
Thermal correction to Energy 0.231574 Eh
Thermal correction to Enthalpy 0.232518 Eh
Thermal correction to Gibbs Free Energy 0.170949 Eh
Sum of electronic and zero-point Energies -856.375050 Eh
Sum of electronic and thermal Energies -856.359410 Eh
Sum of electronic and thermal Enthalpies -856.358466 Eh
Sum of electronic and thermal Free Energies -856.420036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1868 1.4378 -1.4667 3.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1040 -94.2288 -111.6521 2.7101 -7.0972 -0.7710

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