GENERAL INFO

Title: 000040453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1102.18786590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8884 -1.0044 -0.5388 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4453 -141.0928 -139.6892 -1.3772 8.7445 2.2122

JOB |

Energies

Energy Value Units
SCF Done: -1102.18786029 Eh
Zero-point correction 0.262543 Eh
Thermal correction to Energy 0.281449 Eh
Thermal correction to Enthalpy 0.282393 Eh
Thermal correction to Gibbs Free Energy 0.213246 Eh
Sum of electronic and zero-point Energies -1101.925318 Eh
Sum of electronic and thermal Energies -1101.906411 Eh
Sum of electronic and thermal Enthalpies -1101.905467 Eh
Sum of electronic and thermal Free Energies -1101.974614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8918 -1.0376 -0.4416 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2178 -140.6246 -140.1285 -0.5734 8.7970 2.2700

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