GENERAL INFO

Title: 000094604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1
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: -712.963073020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5324 0.2629 -0.6800 4.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9400 -111.2015 -100.0248 -1.0368 -0.4234 -9.4183

JOB |

Energies

Energy Value Units
SCF Done: -712.963040305 Eh
Zero-point correction 0.309831 Eh
Thermal correction to Energy 0.327438 Eh
Thermal correction to Enthalpy 0.328383 Eh
Thermal correction to Gibbs Free Energy 0.262328 Eh
Sum of electronic and zero-point Energies -712.653210 Eh
Sum of electronic and thermal Energies -712.635602 Eh
Sum of electronic and thermal Enthalpies -712.634658 Eh
Sum of electronic and thermal Free Energies -712.700712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5250 0.7746 0.0048 4.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2948 -94.6791 -116.5856 -0.0608 -0.2462 -0.5136

Report data Creative Commons License
This HTML file Creative Commons License