GENERAL INFO

Title: 000215320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O
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: -859.417950093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8500 -1.9970 0.7562 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2994 -121.3903 -116.9208 -6.8768 7.4690 -2.4832

JOB |

Energies

Energy Value Units
SCF Done: -859.417890512 Eh
Zero-point correction 0.322308 Eh
Thermal correction to Energy 0.339777 Eh
Thermal correction to Enthalpy 0.340722 Eh
Thermal correction to Gibbs Free Energy 0.273479 Eh
Sum of electronic and zero-point Energies -859.095582 Eh
Sum of electronic and thermal Energies -859.078113 Eh
Sum of electronic and thermal Enthalpies -859.077169 Eh
Sum of electronic and thermal Free Energies -859.144411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0356 -1.9397 -0.2771 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9738 -117.5100 -117.9841 -9.7745 5.4920 -5.2249

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