GENERAL INFO

Title: /vacuum/complexes ohcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 Cr 1 O 4
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: -388.653427136 Eh
Zero-point correction 0.022879 Eh
Thermal correction to Energy 0.028663 Eh
Thermal correction to Enthalpy 0.029608 Eh
Thermal correction to Gibbs Free Energy -0.006950 Eh
Sum of electronic and zero-point Energies -388.630548 Eh
Sum of electronic and thermal Energies -388.624764 Eh
Sum of electronic and thermal Enthalpies -388.623820 Eh
Sum of electronic and thermal Free Energies -388.660377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7931 -1.0609 -0.0004 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2298 -47.2513 -48.2288 -3.2884 -0.0008 0.0003

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