GENERAL INFO

Title: 000255761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N6O2
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: -1293.18771474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4343 -1.1848 3.3026 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5333 -172.6932 -170.0596 -22.5771 -16.1693 -2.3106

JOB |

Energies

Energy Value Units
SCF Done: -1293.18762942 Eh
Zero-point correction 0.448877 Eh
Thermal correction to Energy 0.476792 Eh
Thermal correction to Enthalpy 0.477736 Eh
Thermal correction to Gibbs Free Energy 0.383303 Eh
Sum of electronic and zero-point Energies -1292.738752 Eh
Sum of electronic and thermal Energies -1292.710838 Eh
Sum of electronic and thermal Enthalpies -1292.709894 Eh
Sum of electronic and thermal Free Energies -1292.804326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4797 0.3597 -3.4579 4.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7202 -174.1085 -169.1349 27.5015 -5.9405 0.7908

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