GENERAL INFO

Title: 000282005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O5
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: -1101.22995397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7076 -0.5922 -4.6637 5.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6308 -132.2205 -132.2899 -0.4321 1.3143 -8.7932

JOB |

Energies

Energy Value Units
SCF Done: -1101.22999398 Eh
Zero-point correction 0.254247 Eh
Thermal correction to Energy 0.273933 Eh
Thermal correction to Enthalpy 0.274877 Eh
Thermal correction to Gibbs Free Energy 0.204278 Eh
Sum of electronic and zero-point Energies -1100.975747 Eh
Sum of electronic and thermal Energies -1100.956061 Eh
Sum of electronic and thermal Enthalpies -1100.955117 Eh
Sum of electronic and thermal Free Energies -1101.025716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7921 -1.6810 -4.3374 5.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5386 -124.7326 -138.5643 -6.8647 3.8320 5.6361

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