GENERAL INFO

Title: B2pin2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248864
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C4H8B2O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.031060965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3400 -62.0237 -56.5140 -0.0001 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -508.031060965 Eh
Zero-point correction 0.140911 Eh
Thermal correction to Energy 0.150444 Eh
Thermal correction to Enthalpy 0.151388 Eh
Thermal correction to Gibbs Free Energy 0.102895 Eh
Sum of electronic and zero-point Energies -507.890150 Eh
Sum of electronic and thermal Energies -507.880617 Eh
Sum of electronic and thermal Enthalpies -507.879673 Eh
Sum of electronic and thermal Free Energies -507.928166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3400 -62.0237 -56.5140 -0.0001 -0.0003 -0.0002

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