GENERAL INFO

Title: 000100585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 N 4 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: -1364.99085142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3293 5.4204 0.2930 5.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9829 -156.8479 -175.3672 17.5251 -0.0210 0.2538

JOB |

Energies

Energy Value Units
SCF Done: -1364.99085722 Eh
Zero-point correction 0.318222 Eh
Thermal correction to Energy 0.342092 Eh
Thermal correction to Enthalpy 0.343036 Eh
Thermal correction to Gibbs Free Energy 0.263304 Eh
Sum of electronic and zero-point Energies -1364.672636 Eh
Sum of electronic and thermal Energies -1364.648766 Eh
Sum of electronic and thermal Enthalpies -1364.647821 Eh
Sum of electronic and thermal Free Energies -1364.727553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5884 5.3092 0.0613 5.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1018 -158.2383 -175.3508 17.6635 -0.6823 -0.2785

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