GENERAL INFO

Title: 000075529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -871.230855445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0002 6.6882 6.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2372 -111.3970 -106.0856 10.9778 0.0009 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -871.230839358 Eh
Zero-point correction 0.180026 Eh
Thermal correction to Energy 0.194633 Eh
Thermal correction to Enthalpy 0.195577 Eh
Thermal correction to Gibbs Free Energy 0.136371 Eh
Sum of electronic and zero-point Energies -871.050813 Eh
Sum of electronic and thermal Energies -871.036206 Eh
Sum of electronic and thermal Enthalpies -871.035262 Eh
Sum of electronic and thermal Free Energies -871.094468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0028 6.6882 6.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0132 -109.6203 -104.9361 13.0054 0.0035 -0.0013

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