GENERAL INFO

Title: 000242106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O
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: -1146.61518788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9518 -2.5435 -2.4846 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3317 -155.3467 -153.0669 12.1748 7.0084 9.1458

JOB |

Energies

Energy Value Units
SCF Done: -1146.61516911 Eh
Zero-point correction 0.435507 Eh
Thermal correction to Energy 0.462099 Eh
Thermal correction to Enthalpy 0.463043 Eh
Thermal correction to Gibbs Free Energy 0.376866 Eh
Sum of electronic and zero-point Energies -1146.179662 Eh
Sum of electronic and thermal Energies -1146.153070 Eh
Sum of electronic and thermal Enthalpies -1146.152126 Eh
Sum of electronic and thermal Free Energies -1146.238303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9527 3.4974 -0.6389 4.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8029 -144.5385 -163.8698 -13.7920 2.9570 -0.4198

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