GENERAL INFO

Title: /vacuum/complexes fcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cr 1 F 1 O 3
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -412.700238953 Eh
Zero-point correction 0.012249 Eh
Thermal correction to Energy 0.017222 Eh
Thermal correction to Enthalpy 0.018166 Eh
Thermal correction to Gibbs Free Energy -0.016547 Eh
Sum of electronic and zero-point Energies -412.687990 Eh
Sum of electronic and thermal Energies -412.683017 Eh
Sum of electronic and thermal Enthalpies -412.682073 Eh
Sum of electronic and thermal Free Energies -412.716786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5244 -0.0019 0.0000 0.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0224 -45.5648 -45.5614 0.0040 0.0000 0.0000

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