GENERAL INFO

Title: 000273586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.145645125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3977 1.8649 0.0094 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8580 -112.1776 -117.3676 2.7721 -0.6430 -0.8402

JOB |

Energies

Energy Value Units
SCF Done: -805.145656499 Eh
Zero-point correction 0.312419 Eh
Thermal correction to Energy 0.329841 Eh
Thermal correction to Enthalpy 0.330785 Eh
Thermal correction to Gibbs Free Energy 0.264837 Eh
Sum of electronic and zero-point Energies -804.833238 Eh
Sum of electronic and thermal Energies -804.815816 Eh
Sum of electronic and thermal Enthalpies -804.814872 Eh
Sum of electronic and thermal Free Energies -804.880820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3653 1.9047 -0.0704 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9896 -112.3389 -117.4203 -2.8823 -0.5379 0.6598

Report data Creative Commons License
This HTML file Creative Commons License