GENERAL INFO

Title: 000264115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4
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: -1071.49100769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7499 -0.0001 0.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3634 -154.8599 -137.5140 -0.0019 11.2782 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1071.49086421 Eh
Zero-point correction 0.439230 Eh
Thermal correction to Energy 0.460451 Eh
Thermal correction to Enthalpy 0.461395 Eh
Thermal correction to Gibbs Free Energy 0.392600 Eh
Sum of electronic and zero-point Energies -1071.051634 Eh
Sum of electronic and thermal Energies -1071.030414 Eh
Sum of electronic and thermal Enthalpies -1071.029469 Eh
Sum of electronic and thermal Free Energies -1071.098264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7500 0.0000 0.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8673 -155.0009 -142.0084 -0.0002 13.0075 -0.0004

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