GENERAL INFO

Title: /28 28_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474501
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H21BIN2
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: -1167.93221839 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3783 2.7508 -0.1225 4.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4526 -135.5017 -148.6722 -14.3320 -10.3716 1.3343

JOB |

Energies

Energy Value Units
SCF Done: -1167.93221839 Eh
Zero-point correction 0.363221 Eh
Thermal correction to Energy 0.385452 Eh
Thermal correction to Enthalpy 0.386396 Eh
Thermal correction to Gibbs Free Energy 0.307197 Eh
Sum of electronic and zero-point Energies -1167.568997 Eh
Sum of electronic and thermal Energies -1167.546766 Eh
Sum of electronic and thermal Enthalpies -1167.545822 Eh
Sum of electronic and thermal Free Energies -1167.625022 Eh

Spin

S^2

S**2 before annihilation = 0.7660

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3783 2.7508 -0.1225 4.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4526 -135.5017 -148.6722 -14.3320 -10.3716 1.3343

JOB |

Energies

Energy Value Units
SCF Done: -1168.86272068 Eh

Energy Value Units
HF -1168.8627207 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0839 2.6262 -0.1306 4.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5885 -136.4775 -149.5500 -14.2068 -10.3310 1.1590

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