GENERAL INFO

Title: /Cluster_M06-L GVL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314116
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C5H8O2
Calculation type: Single point Structure
Method(s): RM06L
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: -345.516708565 Eh
Zero-point correction 0.126308 Eh
Thermal correction to Energy 0.132817 Eh
Thermal correction to Enthalpy 0.133762 Eh
Thermal correction to Gibbs Free Energy 0.095918 Eh
Sum of electronic and zero-point Energies -345.390400 Eh
Sum of electronic and thermal Energies -345.383891 Eh
Sum of electronic and thermal Enthalpies -345.382947 Eh
Sum of electronic and thermal Free Energies -345.420791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3058 3.0170 0.4710 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1675 -43.0294 -39.7908 -4.3898 -0.5285 0.0194

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