GENERAL INFO

Title: 000154763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97442
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: -590.438872393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3154 -0.3117 -0.0624 3.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8554 -83.4616 -86.3273 -1.8827 0.7346 -0.0859

JOB |

Energies

Energy Value Units
SCF Done: -590.438870948 Eh
Zero-point correction 0.219043 Eh
Thermal correction to Energy 0.232382 Eh
Thermal correction to Enthalpy 0.233326 Eh
Thermal correction to Gibbs Free Energy 0.179397 Eh
Sum of electronic and zero-point Energies -590.219828 Eh
Sum of electronic and thermal Energies -590.206489 Eh
Sum of electronic and thermal Enthalpies -590.205545 Eh
Sum of electronic and thermal Free Energies -590.259474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3189 0.2789 0.0246 3.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3518 -83.4377 -86.3457 2.2557 -0.0973 0.0230

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