GENERAL INFO

Title: /vacuum/complexes chch2crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 13 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: -546.963679674 Eh
Zero-point correction 0.166275 Eh
Thermal correction to Energy 0.183428 Eh
Thermal correction to Enthalpy 0.184372 Eh
Thermal correction to Gibbs Free Energy 0.123309 Eh
Sum of electronic and zero-point Energies -546.797404 Eh
Sum of electronic and thermal Energies -546.780252 Eh
Sum of electronic and thermal Enthalpies -546.779308 Eh
Sum of electronic and thermal Free Energies -546.840370 Eh

Spin

S^2

S**2 before annihilation = 2.0153

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1209 1.6873 1.1427 4.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8898 -38.8043 -36.6905 2.7922 0.6557 1.8919

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