GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494935
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H9B6O6
Calculation type: Geometry optimization Minimum
Method(s): nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -720.156539527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2034 -1.4882 0.0132 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7086 -79.1493 -66.0021 -0.1112 0.2972 -2.2203

JOB |

Energies

Energy Value Units
SCF Done: -720.156539527 Eh
Zero-point correction 0.169420 Eh
Thermal correction to Energy 0.182943 Eh
Thermal correction to Enthalpy 0.183887 Eh
Thermal correction to Gibbs Free Energy 0.130473 Eh
Sum of electronic and zero-point Energies -719.987119 Eh
Sum of electronic and thermal Energies -719.973596 Eh
Sum of electronic and thermal Enthalpies -719.972652 Eh
Sum of electronic and thermal Free Energies -720.026067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2034 -1.4882 0.0132 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7086 -79.1493 -66.0021 -0.1112 0.2972 -2.2203

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