GENERAL INFO

Title: /54 54_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475132
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: -3320.02920394 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2480 -2.1290 1.0468 2.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1888 -119.6572 -110.1068 -1.1192 -0.4929 -3.4131

JOB |

Energies

Energy Value Units
SCF Done: -3320.02920394 Eh
Zero-point correction 0.234260 Eh
Thermal correction to Energy 0.251434 Eh
Thermal correction to Enthalpy 0.252378 Eh
Thermal correction to Gibbs Free Energy 0.184615 Eh
Sum of electronic and zero-point Energies -3319.794944 Eh
Sum of electronic and thermal Energies -3319.777770 Eh
Sum of electronic and thermal Enthalpies -3319.776826 Eh
Sum of electronic and thermal Free Energies -3319.844589 Eh

Spin

S^2

S**2 before annihilation = 0.7785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2480 -2.1290 1.0468 2.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1888 -119.6572 -110.1068 -1.1192 -0.4929 -3.4131

JOB |

Energies

Energy Value Units
SCF Done: -3320.83818846 Eh

Energy Value Units
HF -3320.8381885 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 -2.0279 1.1710 2.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2020 -120.2457 -111.0559 -1.8034 -0.2205 -3.2186

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