GENERAL INFO

Title: /vacuum/complexes nme3k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 N 1 K 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: -202.666927904 Eh
Zero-point correction 0.122564 Eh
Thermal correction to Energy 0.129963 Eh
Thermal correction to Enthalpy 0.130907 Eh
Thermal correction to Gibbs Free Energy 0.090570 Eh
Sum of electronic and zero-point Energies -202.544364 Eh
Sum of electronic and thermal Energies -202.536965 Eh
Sum of electronic and thermal Enthalpies -202.536021 Eh
Sum of electronic and thermal Free Energies -202.576358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3620 -0.0007 -0.0002 7.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5506 -33.5972 -33.5987 -0.0014 -0.0011 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License