GENERAL INFO

Title: /CBuFA CBuFA_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328033
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C5H8O3
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -420.997889459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7744 -0.9092 0.6042 2.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5676 -52.2880 -46.7992 0.7885 -1.0247 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -420.997889459 Eh
Zero-point correction 0.127683 Eh
Thermal correction to Energy 0.137024 Eh
Thermal correction to Enthalpy 0.137968 Eh
Thermal correction to Gibbs Free Energy 0.090808 Eh
Sum of electronic and zero-point Energies -420.870207 Eh
Sum of electronic and thermal Energies -420.860866 Eh
Sum of electronic and thermal Enthalpies -420.859922 Eh
Sum of electronic and thermal Free Energies -420.907081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7744 -0.9092 0.6043 2.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5676 -52.2880 -46.7992 0.7885 -1.0247 -1.7183

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