GENERAL INFO

Title: 000225248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O2
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: -1180.20113265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4344 0.8058 0.7524 4.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0883 -152.2814 -147.8115 -1.3563 -1.9903 -4.1780

JOB |

Energies

Energy Value Units
SCF Done: -1180.20110880 Eh
Zero-point correction 0.370421 Eh
Thermal correction to Energy 0.394681 Eh
Thermal correction to Enthalpy 0.395625 Eh
Thermal correction to Gibbs Free Energy 0.313034 Eh
Sum of electronic and zero-point Energies -1179.830687 Eh
Sum of electronic and thermal Energies -1179.806428 Eh
Sum of electronic and thermal Enthalpies -1179.805484 Eh
Sum of electronic and thermal Free Energies -1179.888075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4233 -0.8573 -0.7603 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2714 -152.5551 -147.5264 1.3838 1.7998 -4.0143

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