GENERAL INFO

Title: 000206833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3
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: -708.155665505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5873 2.9120 -0.4428 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1521 -93.4428 -105.2160 -3.7246 4.5660 2.3027

JOB |

Energies

Energy Value Units
SCF Done: -708.155641903 Eh
Zero-point correction 0.306496 Eh
Thermal correction to Energy 0.322020 Eh
Thermal correction to Enthalpy 0.322965 Eh
Thermal correction to Gibbs Free Energy 0.264160 Eh
Sum of electronic and zero-point Energies -707.849146 Eh
Sum of electronic and thermal Energies -707.833621 Eh
Sum of electronic and thermal Enthalpies -707.832677 Eh
Sum of electronic and thermal Free Energies -707.891482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8274 -2.6358 0.9535 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4185 -94.0154 -105.8601 1.8961 -4.8766 0.7368

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