GENERAL INFO

Title: 000033160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4
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: -876.411927336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4829 3.8055 0.3001 4.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4610 -81.7926 -129.0871 12.4554 -2.7573 6.2683

JOB |

Energies

Energy Value Units
SCF Done: -876.411946040 Eh
Zero-point correction 0.314172 Eh
Thermal correction to Energy 0.333973 Eh
Thermal correction to Enthalpy 0.334917 Eh
Thermal correction to Gibbs Free Energy 0.264501 Eh
Sum of electronic and zero-point Energies -876.097774 Eh
Sum of electronic and thermal Energies -876.077973 Eh
Sum of electronic and thermal Enthalpies -876.077029 Eh
Sum of electronic and thermal Free Energies -876.147445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9390 3.6060 0.0959 4.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2541 -85.3156 -130.0608 -14.2532 -3.3374 -1.8395

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