GENERAL INFO

Title: 000080874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -784.286872744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6082 -1.9397 0.0628 2.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2660 -95.7196 -119.2634 -4.2125 1.0721 -0.5766

JOB |

Energies

Energy Value Units
SCF Done: -784.286906676 Eh
Zero-point correction 0.311648 Eh
Thermal correction to Energy 0.330466 Eh
Thermal correction to Enthalpy 0.331410 Eh
Thermal correction to Gibbs Free Energy 0.263616 Eh
Sum of electronic and zero-point Energies -783.975259 Eh
Sum of electronic and thermal Energies -783.956440 Eh
Sum of electronic and thermal Enthalpies -783.955496 Eh
Sum of electronic and thermal Free Energies -784.023290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7181 -1.9032 0.0075 2.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8078 -96.1447 -119.3114 -3.7912 0.0075 -0.0043

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