GENERAL INFO

Title: /Cluster_PBE-D2 Me2CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314139
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C3H6O
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D2
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: -192.772389859 Eh
Zero-point correction 0.080458 Eh
Thermal correction to Energy 0.085978 Eh
Thermal correction to Enthalpy 0.086923 Eh
Thermal correction to Gibbs Free Energy 0.051808 Eh
Sum of electronic and zero-point Energies -192.691932 Eh
Sum of electronic and thermal Energies -192.686411 Eh
Sum of electronic and thermal Enthalpies -192.685467 Eh
Sum of electronic and thermal Free Energies -192.720582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7079 0.0001 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9574 -28.1496 -24.1516 -0.0000 -0.0021 0.0002

Report data Creative Commons License
This HTML file Creative Commons License