GENERAL INFO

Title: 000218454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N4O2
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: -1256.16186985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6995 1.6310 -0.7167 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6117 -156.4656 -164.8714 8.9779 -2.4665 -8.3958

JOB |

Energies

Energy Value Units
SCF Done: -1256.16181634 Eh
Zero-point correction 0.378173 Eh
Thermal correction to Energy 0.403566 Eh
Thermal correction to Enthalpy 0.404510 Eh
Thermal correction to Gibbs Free Energy 0.319699 Eh
Sum of electronic and zero-point Energies -1255.783643 Eh
Sum of electronic and thermal Energies -1255.758251 Eh
Sum of electronic and thermal Enthalpies -1255.757307 Eh
Sum of electronic and thermal Free Energies -1255.842117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6634 1.8223 0.2148 3.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1076 -152.2867 -169.0834 -8.8777 4.0320 3.5570

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