GENERAL INFO

Title: 000169333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1015.40004670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 3.4100 3.3495 4.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0311 -129.7482 -121.7251 -4.0311 0.4063 24.2306

JOB |

Energies

Energy Value Units
SCF Done: -1015.39997054 Eh
Zero-point correction 0.407746 Eh
Thermal correction to Energy 0.429641 Eh
Thermal correction to Enthalpy 0.430585 Eh
Thermal correction to Gibbs Free Energy 0.356548 Eh
Sum of electronic and zero-point Energies -1014.992224 Eh
Sum of electronic and thermal Energies -1014.970330 Eh
Sum of electronic and thermal Enthalpies -1014.969386 Eh
Sum of electronic and thermal Free Energies -1015.043422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3070 4.7265 0.0649 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9818 -101.1791 -150.4333 -3.1879 -1.0667 0.0017

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