GENERAL INFO

Title: /75 75_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475635
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H35BIN2
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: -1252.50077294 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8179 -0.4592 -5.3332 7.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9805 -181.5237 -172.5448 -0.5624 -2.0206 6.4264

JOB |

Energies

Energy Value Units
SCF Done: -1252.50077294 Eh
Zero-point correction 0.525770 Eh
Thermal correction to Energy 0.555823 Eh
Thermal correction to Enthalpy 0.556767 Eh
Thermal correction to Gibbs Free Energy 0.463024 Eh
Sum of electronic and zero-point Energies -1251.975003 Eh
Sum of electronic and thermal Energies -1251.944950 Eh
Sum of electronic and thermal Enthalpies -1251.944006 Eh
Sum of electronic and thermal Free Energies -1252.037749 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8179 -0.4592 -5.3332 7.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9805 -181.5236 -172.5448 -0.5624 -2.0206 6.4264

JOB |

Energies

Energy Value Units
SCF Done: -1253.52456999 Eh

Energy Value Units
HF -1253.52457 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6969 -0.3114 -5.3025 7.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5049 -182.9943 -174.1656 -0.5762 -1.9044 6.6503

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