GENERAL INFO

Title: /vacuum/complexes fenilno2yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 14 N 1 O 7 Y 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: -856.248875935 Eh
Zero-point correction 0.215065 Eh
Thermal correction to Energy 0.238386 Eh
Thermal correction to Enthalpy 0.239330 Eh
Thermal correction to Gibbs Free Energy 0.160257 Eh
Sum of electronic and zero-point Energies -856.033811 Eh
Sum of electronic and thermal Energies -856.010490 Eh
Sum of electronic and thermal Enthalpies -856.009546 Eh
Sum of electronic and thermal Free Energies -856.088619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.7887 0.3583 -0.4893 23.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6916 -56.0221 -59.4210 1.7756 -0.9751 -1.2580

Report data Creative Commons License
This HTML file Creative Commons License