GENERAL INFO

Title: /83 83_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475799
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BIN2O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -778.748772444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9940 -2.3582 -0.0000 7.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6290 -92.4899 -75.8580 9.4536 0.0005 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -778.748772444 Eh
Zero-point correction 0.166689 Eh
Thermal correction to Energy 0.179446 Eh
Thermal correction to Enthalpy 0.180390 Eh
Thermal correction to Gibbs Free Energy 0.124739 Eh
Sum of electronic and zero-point Energies -778.582084 Eh
Sum of electronic and thermal Energies -778.569326 Eh
Sum of electronic and thermal Enthalpies -778.568382 Eh
Sum of electronic and thermal Free Energies -778.624033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9940 -2.3582 -0.0000 7.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6290 -92.4899 -75.8580 9.4536 0.0005 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -779.291524906 Eh

Energy Value Units
HF -779.2915249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0616 -2.3387 -0.0000 7.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6649 -93.8772 -76.6086 9.3304 0.0005 -0.0018

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