GENERAL INFO

Title: /FABA FABA_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328047
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -610.617265730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 -1.6509 0.0000 1.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8372 -53.8271 -71.5504 -2.3341 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -610.617265730 Eh
Zero-point correction 0.152766 Eh
Thermal correction to Energy 0.163813 Eh
Thermal correction to Enthalpy 0.164757 Eh
Thermal correction to Gibbs Free Energy 0.114054 Eh
Sum of electronic and zero-point Energies -610.464500 Eh
Sum of electronic and thermal Energies -610.453453 Eh
Sum of electronic and thermal Enthalpies -610.452509 Eh
Sum of electronic and thermal Free Energies -610.503212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 -1.6509 0.0000 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8372 -53.8271 -71.5504 -2.3341 0.0000 0.0000

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