GENERAL INFO

Title: 000162163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3
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: -1016.20094660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4948 0.9448 1.9173 3.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3331 -148.5941 -140.9619 -1.0745 -4.0823 4.5959

JOB |

Energies

Energy Value Units
SCF Done: -1016.20100321 Eh
Zero-point correction 0.419568 Eh
Thermal correction to Energy 0.441723 Eh
Thermal correction to Enthalpy 0.442668 Eh
Thermal correction to Gibbs Free Energy 0.364563 Eh
Sum of electronic and zero-point Energies -1015.781435 Eh
Sum of electronic and thermal Energies -1015.759280 Eh
Sum of electronic and thermal Enthalpies -1015.758336 Eh
Sum of electronic and thermal Free Energies -1015.836440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4873 -2.1436 0.0798 3.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8348 -138.8529 -150.7072 -4.3219 1.0967 -0.5622

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