GENERAL INFO

Title: 000034553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2
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: -728.982352164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 -0.1845 0.2473 0.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5482 -110.4995 -98.7770 -0.3883 -0.4106 -4.7966

JOB |

Energies

Energy Value Units
SCF Done: -728.982370138 Eh
Zero-point correction 0.295108 Eh
Thermal correction to Energy 0.313201 Eh
Thermal correction to Enthalpy 0.314145 Eh
Thermal correction to Gibbs Free Energy 0.246961 Eh
Sum of electronic and zero-point Energies -728.687263 Eh
Sum of electronic and thermal Energies -728.669169 Eh
Sum of electronic and thermal Enthalpies -728.668225 Eh
Sum of electronic and thermal Free Energies -728.735409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8842 -0.2916 0.0820 0.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6474 -96.9893 -112.1997 -0.2072 -0.3850 0.0050

Report data Creative Commons License
This HTML file Creative Commons License