GENERAL INFO

Title: /66 66_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475405
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BIN2
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: -744.978990837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8675 1.8580 -0.5812 8.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0773 -91.0662 -91.5610 -2.4791 0.0030 -7.8033

JOB |

Energies

Energy Value Units
SCF Done: -744.978990837 Eh
Zero-point correction 0.218382 Eh
Thermal correction to Energy 0.231360 Eh
Thermal correction to Enthalpy 0.232304 Eh
Thermal correction to Gibbs Free Energy 0.177304 Eh
Sum of electronic and zero-point Energies -744.760609 Eh
Sum of electronic and thermal Energies -744.747631 Eh
Sum of electronic and thermal Enthalpies -744.746687 Eh
Sum of electronic and thermal Free Energies -744.801687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8675 1.8580 -0.5812 8.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0773 -91.0662 -91.5610 -2.4791 0.0030 -7.8033

JOB |

Energies

Energy Value Units
SCF Done: -745.464524099 Eh

Energy Value Units
HF -745.4645241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7422 1.9504 -0.4151 7.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8930 -92.0561 -92.2622 -2.6076 -0.2296 -7.9201

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