GENERAL INFO

Title: /vacuum/complexes ofenoznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 N 1 O 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -513.082288312 Eh
Zero-point correction 0.109324 Eh
Thermal correction to Energy 0.117898 Eh
Thermal correction to Enthalpy 0.118843 Eh
Thermal correction to Gibbs Free Energy 0.073283 Eh
Sum of electronic and zero-point Energies -512.972964 Eh
Sum of electronic and thermal Energies -512.964390 Eh
Sum of electronic and thermal Enthalpies -512.963446 Eh
Sum of electronic and thermal Free Energies -513.009006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9654 -0.0009 0.9413 8.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
22.2601 -31.4683 -43.1601 -0.0015 0.0313 0.0005

Report data Creative Commons License
This HTML file Creative Commons License