GENERAL INFO

Title: 000121850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92229
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: -668.907148382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6064 -1.6655 -1.2171 2.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3562 -96.9326 -91.4954 5.3957 7.0846 -6.7505

JOB |

Energies

Energy Value Units
SCF Done: -668.907201994 Eh
Zero-point correction 0.277713 Eh
Thermal correction to Energy 0.292032 Eh
Thermal correction to Enthalpy 0.292976 Eh
Thermal correction to Gibbs Free Energy 0.235726 Eh
Sum of electronic and zero-point Energies -668.629489 Eh
Sum of electronic and thermal Energies -668.615170 Eh
Sum of electronic and thermal Enthalpies -668.614226 Eh
Sum of electronic and thermal Free Energies -668.671476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7477 0.3253 1.9161 2.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5582 -87.8402 -99.6252 3.7432 8.5312 -0.7615

Report data Creative Commons License
This HTML file Creative Commons License