GENERAL INFO

Title: /Molecules Crotonald-E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331029
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C4H6O
Calculation type: Single point Minimum
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: -231.032118588 Eh
Zero-point correction 0.089256 Eh
Thermal correction to Energy 0.095064 Eh
Thermal correction to Enthalpy 0.096008 Eh
Thermal correction to Gibbs Free Energy 0.060610 Eh
Sum of electronic and zero-point Energies -230.942863 Eh
Sum of electronic and thermal Energies -230.937055 Eh
Sum of electronic and thermal Enthalpies -230.936111 Eh
Sum of electronic and thermal Free Energies -230.971509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9092 0.8382 -0.0002 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3320 -28.4764 -30.4802 1.3607 -0.0007 0.0002

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