GENERAL INFO

Title: 000259463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160208
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: -668.877446683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2781 -3.2337 -1.3507 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9227 -90.2996 -100.9690 15.8124 7.2902 -2.2585

JOB |

Energies

Energy Value Units
SCF Done: -668.877453577 Eh
Zero-point correction 0.276471 Eh
Thermal correction to Energy 0.290684 Eh
Thermal correction to Enthalpy 0.291628 Eh
Thermal correction to Gibbs Free Energy 0.234895 Eh
Sum of electronic and zero-point Energies -668.600982 Eh
Sum of electronic and thermal Energies -668.586769 Eh
Sum of electronic and thermal Enthalpies -668.585825 Eh
Sum of electronic and thermal Free Energies -668.642559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 3.2402 1.3458 3.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3558 -91.4786 -100.5215 -16.1917 -6.9212 -1.9990

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