GENERAL INFO

Title: 000241324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N4O
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: -1108.54152404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.9365 0.0012 5.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8795 -135.5102 -163.0290 -0.0011 0.0004 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -1108.54152404 Eh
Zero-point correction 0.427374 Eh
Thermal correction to Energy 0.454070 Eh
Thermal correction to Enthalpy 0.455015 Eh
Thermal correction to Gibbs Free Energy 0.367022 Eh
Sum of electronic and zero-point Energies -1108.114150 Eh
Sum of electronic and thermal Energies -1108.087454 Eh
Sum of electronic and thermal Enthalpies -1108.086509 Eh
Sum of electronic and thermal Free Energies -1108.174502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.9365 0.0018 5.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8795 -135.2602 -163.0290 -0.0001 -0.0018 0.0032

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