GENERAL INFO

Title: 000005524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -668.935950207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5369 -4.4586 0.3055 4.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7553 -87.9603 -99.4136 -7.0125 0.9009 -0.4690

JOB |

Energies

Energy Value Units
SCF Done: -668.935950492 Eh
Zero-point correction 0.279245 Eh
Thermal correction to Energy 0.293065 Eh
Thermal correction to Enthalpy 0.294009 Eh
Thermal correction to Gibbs Free Energy 0.237837 Eh
Sum of electronic and zero-point Energies -668.656705 Eh
Sum of electronic and thermal Energies -668.642886 Eh
Sum of electronic and thermal Enthalpies -668.641941 Eh
Sum of electronic and thermal Free Energies -668.698114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4811 -4.4743 0.1033 4.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9555 -88.3629 -99.4332 -6.9814 0.4370 -0.0822

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