GENERAL INFO

Title: /vacuum/complexes pme3znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 P 1 Zn 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: -727.969796887 Eh
Zero-point correction 0.151099 Eh
Thermal correction to Energy 0.162577 Eh
Thermal correction to Enthalpy 0.163522 Eh
Thermal correction to Gibbs Free Energy 0.111616 Eh
Sum of electronic and zero-point Energies -727.818698 Eh
Sum of electronic and thermal Energies -727.807220 Eh
Sum of electronic and thermal Enthalpies -727.806275 Eh
Sum of electronic and thermal Free Energies -727.858181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1190 0.0001 -0.0009 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3190 -45.7299 -45.7314 -0.0003 0.0000 0.0006

Report data Creative Commons License
This HTML file Creative Commons License