GENERAL INFO

Title: 000170964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -948.540050311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3185 4.9703 -0.4700 5.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3027 -108.0325 -117.6240 -11.9953 2.4304 -0.4342

JOB |

Energies

Energy Value Units
SCF Done: -948.540091715 Eh
Zero-point correction 0.213862 Eh
Thermal correction to Energy 0.230555 Eh
Thermal correction to Enthalpy 0.231499 Eh
Thermal correction to Gibbs Free Energy 0.166631 Eh
Sum of electronic and zero-point Energies -948.326230 Eh
Sum of electronic and thermal Energies -948.309537 Eh
Sum of electronic and thermal Enthalpies -948.308593 Eh
Sum of electronic and thermal Free Energies -948.373461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2992 5.0014 0.0013 5.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3567 -107.5562 -117.5937 12.0240 0.0382 -0.0251

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