GENERAL INFO

Title: 000188006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.601763418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 -0.7598 -0.8366 1.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9287 -65.0147 -87.4165 -0.2325 1.9178 3.6674

JOB |

Energies

Energy Value Units
SCF Done: -575.601767852 Eh
Zero-point correction 0.255125 Eh
Thermal correction to Energy 0.269064 Eh
Thermal correction to Enthalpy 0.270008 Eh
Thermal correction to Gibbs Free Energy 0.213614 Eh
Sum of electronic and zero-point Energies -575.346643 Eh
Sum of electronic and thermal Energies -575.332704 Eh
Sum of electronic and thermal Enthalpies -575.331760 Eh
Sum of electronic and thermal Free Energies -575.388154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2496 0.7597 0.8323 1.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0014 -64.8412 -87.3558 0.2358 -1.9470 3.7759

Report data Creative Commons License
This HTML file Creative Commons License