GENERAL INFO

Title: /vacuum/complexes piridinatame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 17 N 1 Ta 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.765707682 Eh
Zero-point correction 0.234242 Eh
Thermal correction to Energy 0.249930 Eh
Thermal correction to Enthalpy 0.250874 Eh
Thermal correction to Gibbs Free Energy 0.190534 Eh
Sum of electronic and zero-point Energies -464.531466 Eh
Sum of electronic and thermal Energies -464.515777 Eh
Sum of electronic and thermal Enthalpies -464.514833 Eh
Sum of electronic and thermal Free Energies -464.575174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6716 -0.0001 0.0000 7.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7306 -72.9772 -86.0807 0.0000 0.0002 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License