GENERAL INFO

Title: /vacuum/complexes fenilclcrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 14 Cl 1 Cr 1 O 5
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1160.22465443 Eh
Zero-point correction 0.205565 Eh
Thermal correction to Energy 0.226229 Eh
Thermal correction to Enthalpy 0.227173 Eh
Thermal correction to Gibbs Free Energy 0.156683 Eh
Sum of electronic and zero-point Energies -1160.019090 Eh
Sum of electronic and thermal Energies -1159.998426 Eh
Sum of electronic and thermal Enthalpies -1159.997482 Eh
Sum of electronic and thermal Free Energies -1160.067971 Eh

Spin

S^2

S**2 before annihilation = 2.0210

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6127 0.2624 0.4849 12.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2912 -68.1202 -71.6869 -0.3817 -1.4650 1.7970

Report data Creative Commons License
This HTML file Creative Commons License