GENERAL INFO

Title: 000118157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90358
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: -668.856573508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0035 1.6004 -3.4419 4.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9151 -98.4711 -98.4288 0.3823 -9.4609 4.8181

JOB |

Energies

Energy Value Units
SCF Done: -668.856541639 Eh
Zero-point correction 0.271075 Eh
Thermal correction to Energy 0.287987 Eh
Thermal correction to Enthalpy 0.288931 Eh
Thermal correction to Gibbs Free Energy 0.225417 Eh
Sum of electronic and zero-point Energies -668.585466 Eh
Sum of electronic and thermal Energies -668.568555 Eh
Sum of electronic and thermal Enthalpies -668.567611 Eh
Sum of electronic and thermal Free Energies -668.631125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8081 2.2559 3.1728 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7021 -100.9011 -97.3074 -1.3087 -8.0862 -5.2314

Report data Creative Commons License
This HTML file Creative Commons License