GENERAL INFO

Title: 000297598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O4
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: -1025.87429931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0061 0.0000 0.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5661 -129.8972 -163.8900 -0.0293 56.1757 0.0447

JOB |

Energies

Energy Value Units
SCF Done: -1025.87428405 Eh
Zero-point correction 0.245005 Eh
Thermal correction to Energy 0.265116 Eh
Thermal correction to Enthalpy 0.266060 Eh
Thermal correction to Gibbs Free Energy 0.192229 Eh
Sum of electronic and zero-point Energies -1025.629279 Eh
Sum of electronic and thermal Energies -1025.609168 Eh
Sum of electronic and thermal Enthalpies -1025.608224 Eh
Sum of electronic and thermal Free Energies -1025.682055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0061 0.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4341 -132.0199 -129.8897 52.8001 0.0025 -0.0016

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