GENERAL INFO

Title: /vacuum/complexes h2ocro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cr 1 O 4
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -389.132122855 Eh
Zero-point correction 0.035340 Eh
Thermal correction to Energy 0.041924 Eh
Thermal correction to Enthalpy 0.042869 Eh
Thermal correction to Gibbs Free Energy 0.004386 Eh
Sum of electronic and zero-point Energies -389.096782 Eh
Sum of electronic and thermal Energies -389.090199 Eh
Sum of electronic and thermal Enthalpies -389.089254 Eh
Sum of electronic and thermal Free Energies -389.127737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5211 -0.2126 -0.0473 6.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3269 -40.6193 -43.6294 -0.5102 -0.3465 -0.2219

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