GENERAL INFO

Title: 000232855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4
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: -1103.34506206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -0.9840 0.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6263 -154.6243 -142.5567 -19.2880 0.0127 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1103.34505382 Eh
Zero-point correction 0.283654 Eh
Thermal correction to Energy 0.304006 Eh
Thermal correction to Enthalpy 0.304950 Eh
Thermal correction to Gibbs Free Energy 0.232752 Eh
Sum of electronic and zero-point Energies -1103.061400 Eh
Sum of electronic and thermal Energies -1103.041048 Eh
Sum of electronic and thermal Enthalpies -1103.040103 Eh
Sum of electronic and thermal Free Energies -1103.112302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9842 0.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5533 -153.6976 -142.6639 -21.1894 -0.0002 0.0003

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