GENERAL INFO

Title: /Cluster_M06 GVL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314076
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C5H8O2
Calculation type: Single point Minimum
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: -345.339719666 Eh
Zero-point correction 0.125394 Eh
Thermal correction to Energy 0.131923 Eh
Thermal correction to Enthalpy 0.132867 Eh
Thermal correction to Gibbs Free Energy 0.094995 Eh
Sum of electronic and zero-point Energies -345.214326 Eh
Sum of electronic and thermal Energies -345.207797 Eh
Sum of electronic and thermal Enthalpies -345.206853 Eh
Sum of electronic and thermal Free Energies -345.244725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3116 3.0677 0.4870 4.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3302 -43.1824 -39.9963 -4.4381 -0.5534 0.0183

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