GENERAL INFO

Title: /Molecules AcH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321136
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C2H4O
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -153.615407273 Eh
Zero-point correction 0.055007 Eh
Thermal correction to Energy 0.058927 Eh
Thermal correction to Enthalpy 0.059871 Eh
Thermal correction to Gibbs Free Energy 0.030045 Eh
Sum of electronic and zero-point Energies -153.560400 Eh
Sum of electronic and thermal Energies -153.556480 Eh
Sum of electronic and thermal Enthalpies -153.555536 Eh
Sum of electronic and thermal Free Energies -153.585363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6901 -0.3503 0.0000 2.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5917 -17.9201 -17.5427 -0.7612 -0.0000 -0.0000

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