GENERAL INFO

Title: /51 51_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475055
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H25BIN2O
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: -1131.26054391 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 -6.5538 -1.0782 6.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1677 -136.7595 -144.0504 26.0163 -10.3206 -6.2357

JOB |

Energies

Energy Value Units
SCF Done: -1131.26054391 Eh
Zero-point correction 0.389108 Eh
Thermal correction to Energy 0.414111 Eh
Thermal correction to Enthalpy 0.415056 Eh
Thermal correction to Gibbs Free Energy 0.330168 Eh
Sum of electronic and zero-point Energies -1130.871436 Eh
Sum of electronic and thermal Energies -1130.846432 Eh
Sum of electronic and thermal Enthalpies -1130.845488 Eh
Sum of electronic and thermal Free Energies -1130.930376 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 -6.5538 -1.0782 6.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1676 -136.7595 -144.0504 26.0163 -10.3206 -6.2357

JOB |

Energies

Energy Value Units
SCF Done: -1132.16390864 Eh

Energy Value Units
HF -1132.1639086 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8954 -6.5499 -0.8955 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7490 -137.9493 -145.0426 25.2308 -10.3202 -5.8281

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