GENERAL INFO

Title: /vacuum/complexes xezrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 O 3 Xe 1 Zr 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -407.950798097 Eh
Zero-point correction 0.125755 Eh
Thermal correction to Energy 0.140462 Eh
Thermal correction to Enthalpy 0.141406 Eh
Thermal correction to Gibbs Free Energy 0.075171 Eh
Sum of electronic and zero-point Energies -407.825043 Eh
Sum of electronic and thermal Energies -407.810336 Eh
Sum of electronic and thermal Enthalpies -407.809392 Eh
Sum of electronic and thermal Free Energies -407.875628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5236 0.0009 0.0081 1.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5934 -61.7688 -61.7918 0.0017 -0.0095 -0.0006

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