GENERAL INFO

Title: 000209328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3
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: -590.400037842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 1.0365 -0.2811 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5959 -72.9337 -89.6411 -1.2791 -0.6348 0.4279

JOB |

Energies

Energy Value Units
SCF Done: -590.400042986 Eh
Zero-point correction 0.219727 Eh
Thermal correction to Energy 0.232719 Eh
Thermal correction to Enthalpy 0.233663 Eh
Thermal correction to Gibbs Free Energy 0.179249 Eh
Sum of electronic and zero-point Energies -590.180316 Eh
Sum of electronic and thermal Energies -590.167324 Eh
Sum of electronic and thermal Enthalpies -590.166380 Eh
Sum of electronic and thermal Free Energies -590.220794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6232 -1.0378 0.3318 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1496 -72.9266 -89.6172 1.4095 0.9453 -0.0267

Report data Creative Commons License
This HTML file Creative Commons License