GENERAL INFO

Title: 000061332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 3
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: -872.351268284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -1.6919 -0.0039 1.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5341 -105.6155 -105.1180 -0.0058 4.7800 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -872.351270971 Eh
Zero-point correction 0.186423 Eh
Thermal correction to Energy 0.201135 Eh
Thermal correction to Enthalpy 0.202079 Eh
Thermal correction to Gibbs Free Energy 0.142004 Eh
Sum of electronic and zero-point Energies -872.164848 Eh
Sum of electronic and thermal Energies -872.150136 Eh
Sum of electronic and thermal Enthalpies -872.149192 Eh
Sum of electronic and thermal Free Energies -872.209267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 1.6919 0.0013 1.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5950 -105.7980 -105.0571 -0.0144 -4.3918 -0.0215

Report data Creative Commons License
This HTML file Creative Commons License