GENERAL INFO

Title: 000154720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 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: -947.375044313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1360 0.5827 0.0070 0.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8039 -99.9131 -115.2373 19.8275 -0.0103 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -947.375034486 Eh
Zero-point correction 0.193704 Eh
Thermal correction to Energy 0.207896 Eh
Thermal correction to Enthalpy 0.208840 Eh
Thermal correction to Gibbs Free Energy 0.151698 Eh
Sum of electronic and zero-point Energies -947.181330 Eh
Sum of electronic and thermal Energies -947.167139 Eh
Sum of electronic and thermal Enthalpies -947.166195 Eh
Sum of electronic and thermal Free Energies -947.223336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1434 -0.5810 0.0070 0.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3004 -99.3952 -115.2373 18.9989 0.0103 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License