GENERAL INFO

Title: /FABA FABA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328046
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C8H8O4
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: Version=ES64L-G16RevC.01

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -610.609758476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1840 2.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4925 -70.6234 -55.5915 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -610.609758476 Eh
Zero-point correction 0.146538 Eh
Thermal correction to Energy 0.156701 Eh
Thermal correction to Enthalpy 0.157645 Eh
Thermal correction to Gibbs Free Energy 0.109759 Eh
Sum of electronic and zero-point Energies -610.463220 Eh
Sum of electronic and thermal Energies -610.453057 Eh
Sum of electronic and thermal Enthalpies -610.452113 Eh
Sum of electronic and thermal Free Energies -610.499999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1840 2.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4925 -70.6234 -55.5914 0.0000 0.0000 0.0000

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