GENERAL INFO

Title: /MA MA_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328055
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C3H4O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -267.150278146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5323 2.6079 0.0000 2.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8978 -28.5279 -30.4273 0.6818 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -267.150278146 Eh
Zero-point correction 0.068330 Eh
Thermal correction to Energy 0.072988 Eh
Thermal correction to Enthalpy 0.073932 Eh
Thermal correction to Gibbs Free Energy 0.040863 Eh
Sum of electronic and zero-point Energies -267.081949 Eh
Sum of electronic and thermal Energies -267.077290 Eh
Sum of electronic and thermal Enthalpies -267.076346 Eh
Sum of electronic and thermal Free Energies -267.109415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5323 2.6079 0.0000 2.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8978 -28.5279 -30.4273 0.6818 0.0000 0.0000

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