GENERAL INFO

Title: 000224838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3
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: -1014.96443251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0385 -0.4349 -0.8651 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1727 -139.0172 -144.6489 8.9226 -5.7429 0.4956

JOB |

Energies

Energy Value Units
SCF Done: -1014.96442270 Eh
Zero-point correction 0.393753 Eh
Thermal correction to Energy 0.416878 Eh
Thermal correction to Enthalpy 0.417822 Eh
Thermal correction to Gibbs Free Energy 0.336951 Eh
Sum of electronic and zero-point Energies -1014.570670 Eh
Sum of electronic and thermal Energies -1014.547545 Eh
Sum of electronic and thermal Enthalpies -1014.546600 Eh
Sum of electronic and thermal Free Energies -1014.627471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0153 -0.3329 0.9570 2.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5025 -139.6584 -144.1806 -9.0934 -4.8175 -1.2863

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