GENERAL INFO

Title: /vacuum/complexes fenilno2crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 14 Cr 1 N 1 O 7
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: -905.139417521 Eh
Zero-point correction 0.217184 Eh
Thermal correction to Energy 0.239276 Eh
Thermal correction to Enthalpy 0.240221 Eh
Thermal correction to Gibbs Free Energy 0.165767 Eh
Sum of electronic and zero-point Energies -904.922233 Eh
Sum of electronic and thermal Energies -904.900141 Eh
Sum of electronic and thermal Enthalpies -904.899197 Eh
Sum of electronic and thermal Free Energies -904.973651 Eh

Spin

S^2

S**2 before annihilation = 2.0243

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6329 -0.3520 0.4417 18.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1809 -74.9698 -73.5501 -0.9510 1.5427 -2.5274

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