GENERAL INFO

Title: AllylOAC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472117
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C5H8O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -345.151318523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0483 1.4543 0.0010 1.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5355 -41.2866 -42.0125 -8.1263 -0.0020 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -345.151318523 Eh
Zero-point correction 0.123087 Eh
Thermal correction to Energy 0.131213 Eh
Thermal correction to Enthalpy 0.132158 Eh
Thermal correction to Gibbs Free Energy 0.089475 Eh
Sum of electronic and zero-point Energies -345.028231 Eh
Sum of electronic and thermal Energies -345.020105 Eh
Sum of electronic and thermal Enthalpies -345.019161 Eh
Sum of electronic and thermal Free Energies -345.061844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0483 1.4543 0.0010 1.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5355 -41.2866 -42.0125 -8.1263 -0.0020 -0.0011

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