GENERAL INFO

Title: 000063814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 O 1
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: -1028.89118732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8692 -0.1067 -1.4107 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2452 -137.6178 -134.5279 -4.9408 -6.1309 3.1090

JOB |

Energies

Energy Value Units
SCF Done: -1028.89094938 Eh
Zero-point correction 0.357408 Eh
Thermal correction to Energy 0.377262 Eh
Thermal correction to Enthalpy 0.378206 Eh
Thermal correction to Gibbs Free Energy 0.306085 Eh
Sum of electronic and zero-point Energies -1028.533541 Eh
Sum of electronic and thermal Energies -1028.513688 Eh
Sum of electronic and thermal Enthalpies -1028.512743 Eh
Sum of electronic and thermal Free Energies -1028.584865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8906 1.2442 -0.6441 1.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4096 -132.3988 -139.4937 -7.5344 -1.1133 0.0789

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