GENERAL INFO

Title: 000202186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -861.564098079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4254 1.9752 -0.5992 2.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7168 -112.0383 -130.4136 3.7099 2.5002 6.7627

JOB |

Energies

Energy Value Units
SCF Done: -861.564100891 Eh
Zero-point correction 0.348913 Eh
Thermal correction to Energy 0.367669 Eh
Thermal correction to Enthalpy 0.368613 Eh
Thermal correction to Gibbs Free Energy 0.301402 Eh
Sum of electronic and zero-point Energies -861.215188 Eh
Sum of electronic and thermal Energies -861.196432 Eh
Sum of electronic and thermal Enthalpies -861.195487 Eh
Sum of electronic and thermal Free Energies -861.262699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3675 1.9821 0.7014 2.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4629 -111.8005 -131.2183 -3.8796 2.1603 -5.5410

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