GENERAL INFO

Title: 000056444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1294.84663130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0882 6.4040 1.9878 6.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5533 -183.9567 -164.6854 5.0756 17.4004 -4.0504

JOB |

Energies

Energy Value Units
SCF Done: -1294.84662664 Eh
Zero-point correction 0.336606 Eh
Thermal correction to Energy 0.360421 Eh
Thermal correction to Enthalpy 0.361366 Eh
Thermal correction to Gibbs Free Energy 0.278423 Eh
Sum of electronic and zero-point Energies -1294.510021 Eh
Sum of electronic and thermal Energies -1294.486205 Eh
Sum of electronic and thermal Enthalpies -1294.485261 Eh
Sum of electronic and thermal Free Energies -1294.568204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2007 6.2301 2.4729 6.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4212 -182.5607 -166.6648 2.7356 16.7471 -5.6832

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