GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/Other_structures Mo7O24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413939
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: Mo7O24
Calculation type: Single point Structure
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -6 1

Full point group
Full point group CI NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2282.19472684 Eh
Zero-point correction 0.076850 Eh
Thermal correction to Energy 0.111602 Eh
Thermal correction to Enthalpy 0.112546 Eh
Thermal correction to Gibbs Free Energy 0.010581 Eh
Sum of electronic and zero-point Energies -2282.117876 Eh
Sum of electronic and thermal Energies -2282.083125 Eh
Sum of electronic and thermal Enthalpies -2282.082181 Eh
Sum of electronic and thermal Free Energies -2282.184146 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-572.0621 -572.1859 -368.3481 -0.0224 0.0034 0.0182

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