GENERAL INFO

Title: /vacuum/complexes ofenocro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 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: -542.732408285 Eh
Zero-point correction 0.081478 Eh
Thermal correction to Energy 0.090449 Eh
Thermal correction to Enthalpy 0.091393 Eh
Thermal correction to Gibbs Free Energy 0.045152 Eh
Sum of electronic and zero-point Energies -542.650930 Eh
Sum of electronic and thermal Energies -542.641960 Eh
Sum of electronic and thermal Enthalpies -542.641015 Eh
Sum of electronic and thermal Free Energies -542.687256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3144 -0.0001 -0.0963 7.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1935 -57.9515 -67.9739 0.0001 -0.3966 -0.0002

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