GENERAL INFO

Title: 000219782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5
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: -893.665593686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5723 0.0098 1.8108 2.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9761 -117.6835 -128.9052 0.0140 2.2215 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -893.665591504 Eh
Zero-point correction 0.325615 Eh
Thermal correction to Energy 0.344769 Eh
Thermal correction to Enthalpy 0.345714 Eh
Thermal correction to Gibbs Free Energy 0.277250 Eh
Sum of electronic and zero-point Energies -893.339976 Eh
Sum of electronic and thermal Energies -893.320822 Eh
Sum of electronic and thermal Enthalpies -893.319878 Eh
Sum of electronic and thermal Free Energies -893.388342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 0.0175 -1.8307 2.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0694 -117.6839 -129.0730 -0.0232 2.2833 0.0471

Report data Creative Commons License
This HTML file Creative Commons License