GENERAL INFO

Title: /FAPA FAPA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328044
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C4H4O4
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -455.698048984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3936 0.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1725 -53.4274 -27.4334 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -455.698048984 Eh
Zero-point correction 0.073994 Eh
Thermal correction to Energy 0.081702 Eh
Thermal correction to Enthalpy 0.082646 Eh
Thermal correction to Gibbs Free Energy 0.041468 Eh
Sum of electronic and zero-point Energies -455.624055 Eh
Sum of electronic and thermal Energies -455.616347 Eh
Sum of electronic and thermal Enthalpies -455.615403 Eh
Sum of electronic and thermal Free Energies -455.656581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3936 0.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1725 -53.4274 -27.4335 0.0000 0.0000 0.0000

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