GENERAL INFO

Title: /vacuum/complexes pf3crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cr 1 F 3 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: -1109.63540916 Eh
Zero-point correction 0.136033 Eh
Thermal correction to Energy 0.155098 Eh
Thermal correction to Enthalpy 0.156042 Eh
Thermal correction to Gibbs Free Energy 0.088739 Eh
Sum of electronic and zero-point Energies -1109.499376 Eh
Sum of electronic and thermal Energies -1109.480311 Eh
Sum of electronic and thermal Enthalpies -1109.479367 Eh
Sum of electronic and thermal Free Energies -1109.546670 Eh

Spin

S^2

S**2 before annihilation = 2.0123

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4591 0.2431 -0.1160 10.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6833 -35.1317 -37.4304 -0.0414 0.2773 0.0366

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