GENERAL INFO

Title: 000143066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -592.792807627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4761 -1.0288 0.8584 1.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7822 -79.7598 -87.3852 4.0319 4.6039 3.7562

JOB |

Energies

Energy Value Units
SCF Done: -592.792825857 Eh
Zero-point correction 0.262089 Eh
Thermal correction to Energy 0.277828 Eh
Thermal correction to Enthalpy 0.278772 Eh
Thermal correction to Gibbs Free Energy 0.218128 Eh
Sum of electronic and zero-point Energies -592.530737 Eh
Sum of electronic and thermal Energies -592.514998 Eh
Sum of electronic and thermal Enthalpies -592.514054 Eh
Sum of electronic and thermal Free Energies -592.574697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4790 -0.7504 1.1060 1.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3082 -78.8944 -89.3664 4.3746 1.5649 0.4925

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