GENERAL INFO

Title: 000118701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 17 N 3 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: -1540.47033475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.6360 0.0012 0.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2040 -176.6456 -203.8842 -0.0043 -10.3974 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1540.47033513 Eh
Zero-point correction 0.383948 Eh
Thermal correction to Energy 0.410287 Eh
Thermal correction to Enthalpy 0.411232 Eh
Thermal correction to Gibbs Free Energy 0.327464 Eh
Sum of electronic and zero-point Energies -1540.086387 Eh
Sum of electronic and thermal Energies -1540.060048 Eh
Sum of electronic and thermal Enthalpies -1540.059104 Eh
Sum of electronic and thermal Free Energies -1540.142871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.6360 -0.0012 0.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3467 -176.6668 -203.7415 0.0026 -10.8315 0.0015

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