GENERAL INFO

Title: 000231534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N4O4
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: -1368.32255010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2942 1.1597 -0.1491 9.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4827 -181.0081 -168.1758 -1.7876 -5.1953 -6.1868

JOB |

Energies

Energy Value Units
SCF Done: -1368.32246257 Eh
Zero-point correction 0.380808 Eh
Thermal correction to Energy 0.406461 Eh
Thermal correction to Enthalpy 0.407405 Eh
Thermal correction to Gibbs Free Energy 0.320842 Eh
Sum of electronic and zero-point Energies -1367.941655 Eh
Sum of electronic and thermal Energies -1367.916002 Eh
Sum of electronic and thermal Enthalpies -1367.915057 Eh
Sum of electronic and thermal Free Energies -1368.001620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2715 1.1287 -0.7110 9.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7713 -182.8672 -166.2341 -3.2514 -2.1832 -3.4353

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