GENERAL INFO

Title: 000171354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -783.549539365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7689 2.0791 0.1729 2.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2422 -69.5413 -116.9728 -3.7124 -0.4317 2.8146

JOB |

Energies

Energy Value Units
SCF Done: -783.549533006 Eh
Zero-point correction 0.309974 Eh
Thermal correction to Energy 0.326983 Eh
Thermal correction to Enthalpy 0.327927 Eh
Thermal correction to Gibbs Free Energy 0.266517 Eh
Sum of electronic and zero-point Energies -783.239559 Eh
Sum of electronic and thermal Energies -783.222550 Eh
Sum of electronic and thermal Enthalpies -783.221606 Eh
Sum of electronic and thermal Free Energies -783.283016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7691 1.5901 -0.2099 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4623 -69.7209 -116.9443 4.8752 0.7452 -2.9284

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