GENERAL INFO

Title: 000123402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -559.474085313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5381 -0.3553 0.6466 0.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9517 -87.0078 -80.4038 1.4213 3.0838 -0.7495

JOB |

Energies

Energy Value Units
SCF Done: -559.474071216 Eh
Zero-point correction 0.262886 Eh
Thermal correction to Energy 0.278008 Eh
Thermal correction to Enthalpy 0.278952 Eh
Thermal correction to Gibbs Free Energy 0.217425 Eh
Sum of electronic and zero-point Energies -559.211185 Eh
Sum of electronic and thermal Energies -559.196064 Eh
Sum of electronic and thermal Enthalpies -559.195119 Eh
Sum of electronic and thermal Free Energies -559.256646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 -0.0314 -0.7412 0.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2508 -85.9007 -81.5392 -2.7672 -1.7935 2.6330

Report data Creative Commons License
This HTML file Creative Commons License