GENERAL INFO

Title: 000161900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -754.622819547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2094 0.1907 -0.0012 0.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3527 -110.2277 -114.6025 -1.3087 1.1985 -2.8646

JOB |

Energies

Energy Value Units
SCF Done: -754.622781739 Eh
Zero-point correction 0.387795 Eh
Thermal correction to Energy 0.404790 Eh
Thermal correction to Enthalpy 0.405734 Eh
Thermal correction to Gibbs Free Energy 0.344224 Eh
Sum of electronic and zero-point Energies -754.234987 Eh
Sum of electronic and thermal Energies -754.217992 Eh
Sum of electronic and thermal Enthalpies -754.217048 Eh
Sum of electronic and thermal Free Energies -754.278558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1997 -0.2011 -0.0022 0.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1516 -110.3321 -114.6714 -1.5381 -1.3212 2.7588

Report data Creative Commons License
This HTML file Creative Commons License