GENERAL INFO

Title: 000266302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4
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: -877.558682002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6537 -3.6783 -0.0019 4.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1064 -104.0033 -130.6360 0.7016 -11.1324 4.9804

JOB |

Energies

Energy Value Units
SCF Done: -877.558665164 Eh
Zero-point correction 0.335893 Eh
Thermal correction to Energy 0.355618 Eh
Thermal correction to Enthalpy 0.356562 Eh
Thermal correction to Gibbs Free Energy 0.284733 Eh
Sum of electronic and zero-point Energies -877.222772 Eh
Sum of electronic and thermal Energies -877.203047 Eh
Sum of electronic and thermal Enthalpies -877.202103 Eh
Sum of electronic and thermal Free Energies -877.273932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 4.0269 -0.0068 4.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7668 -104.5573 -131.3093 0.0705 11.4427 -0.5839

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