GENERAL INFO

Title: 000217008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3
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: -668.957794069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8160 -0.7078 -0.1796 1.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5834 -80.5467 -102.1143 6.4152 0.2387 3.2352

JOB |

Energies

Energy Value Units
SCF Done: -668.957781045 Eh
Zero-point correction 0.276786 Eh
Thermal correction to Energy 0.292380 Eh
Thermal correction to Enthalpy 0.293324 Eh
Thermal correction to Gibbs Free Energy 0.233984 Eh
Sum of electronic and zero-point Energies -668.680995 Eh
Sum of electronic and thermal Energies -668.665401 Eh
Sum of electronic and thermal Enthalpies -668.664457 Eh
Sum of electronic and thermal Free Energies -668.723797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7956 0.7255 -0.1973 1.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4492 -81.1447 -101.8908 6.5444 -0.6425 -3.8939

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