GENERAL INFO

Title: /CBuFA CBuFA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328032
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -420.997433729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8688 2.1918 0.0000 2.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2447 -42.5533 -45.3570 -4.9795 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -420.997433729 Eh
Zero-point correction 0.127342 Eh
Thermal correction to Energy 0.135973 Eh
Thermal correction to Enthalpy 0.136917 Eh
Thermal correction to Gibbs Free Energy 0.091937 Eh
Sum of electronic and zero-point Energies -420.870091 Eh
Sum of electronic and thermal Energies -420.861461 Eh
Sum of electronic and thermal Enthalpies -420.860517 Eh
Sum of electronic and thermal Free Energies -420.905497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8689 2.1918 0.0000 2.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2448 -42.5533 -45.3570 -4.9794 0.0000 0.0000

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