GENERAL INFO

Title: /Cluster_M06 Me2CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314079
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C3H6O
Calculation type: Single point Structure
Method(s): RM06
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: -192.878750345 Eh
Zero-point correction 0.082704 Eh
Thermal correction to Energy 0.088132 Eh
Thermal correction to Enthalpy 0.089076 Eh
Thermal correction to Gibbs Free Energy 0.054221 Eh
Sum of electronic and zero-point Energies -192.796047 Eh
Sum of electronic and thermal Energies -192.790619 Eh
Sum of electronic and thermal Enthalpies -192.789675 Eh
Sum of electronic and thermal Free Energies -192.824530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9383 0.0000 2.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6097 -28.3624 -23.9068 0.0000 -0.0807 -0.0000

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