GENERAL INFO

Title: /54 54_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475133
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BBrIN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3320.04493384 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0981 0.5026 2.4968 6.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7204 -118.0179 -104.4401 6.3709 -4.5955 -7.6602

JOB |

Energies

Energy Value Units
SCF Done: -3320.04493384 Eh
Zero-point correction 0.232793 Eh
Thermal correction to Energy 0.251474 Eh
Thermal correction to Enthalpy 0.252418 Eh
Thermal correction to Gibbs Free Energy 0.174722 Eh
Sum of electronic and zero-point Energies -3319.812141 Eh
Sum of electronic and thermal Energies -3319.793460 Eh
Sum of electronic and thermal Enthalpies -3319.792515 Eh
Sum of electronic and thermal Free Energies -3319.870212 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0981 0.5026 2.4968 6.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7204 -118.0179 -104.4401 6.3709 -4.5955 -7.6601

JOB |

Energies

Energy Value Units
SCF Done: -3320.85205573 Eh

Energy Value Units
HF -3320.8520557 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9669 0.3404 2.3322 6.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4117 -118.7545 -105.4226 6.1705 -4.5765 -7.4120

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