GENERAL INFO

Title: /vacuum/complexes pme3crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 Cr 1 O 5 P 1
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -929.809519857 Eh
Zero-point correction 0.239696 Eh
Thermal correction to Energy 0.262209 Eh
Thermal correction to Enthalpy 0.263153 Eh
Thermal correction to Gibbs Free Energy 0.189986 Eh
Sum of electronic and zero-point Energies -929.569824 Eh
Sum of electronic and thermal Energies -929.547311 Eh
Sum of electronic and thermal Enthalpies -929.546367 Eh
Sum of electronic and thermal Free Energies -929.619534 Eh

Spin

S^2

S**2 before annihilation = 2.0092

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2311 0.3219 -0.0658 5.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8653 -40.2516 -42.4855 0.5397 -0.1051 -0.1625

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