GENERAL INFO

Title: 000113031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -856.604250622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6862 2.3564 -0.0372 2.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9305 -81.3513 -107.4520 5.5284 0.5034 -0.5048

JOB |

Energies

Energy Value Units
SCF Done: -856.604262989 Eh
Zero-point correction 0.214684 Eh
Thermal correction to Energy 0.230243 Eh
Thermal correction to Enthalpy 0.231187 Eh
Thermal correction to Gibbs Free Energy 0.170387 Eh
Sum of electronic and zero-point Energies -856.389579 Eh
Sum of electronic and thermal Energies -856.374020 Eh
Sum of electronic and thermal Enthalpies -856.373076 Eh
Sum of electronic and thermal Free Energies -856.433876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7227 -2.3300 -0.0388 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7826 -81.7426 -107.4496 -6.1192 -0.2245 0.0101

Report data Creative Commons License
This HTML file Creative Commons License