GENERAL INFO

Title: /129 129_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476804
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H37BIN2
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: -1710.48506124 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1382 -0.5821 4.3954 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2634 -229.3326 -249.3310 -7.1547 11.3513 -3.3251

JOB |

Energies

Energy Value Units
SCF Done: -1710.48506124 Eh
Zero-point correction 0.625649 Eh
Thermal correction to Energy 0.661107 Eh
Thermal correction to Enthalpy 0.662051 Eh
Thermal correction to Gibbs Free Energy 0.551649 Eh
Sum of electronic and zero-point Energies -1709.859412 Eh
Sum of electronic and thermal Energies -1709.823954 Eh
Sum of electronic and thermal Enthalpies -1709.823010 Eh
Sum of electronic and thermal Free Energies -1709.933412 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1382 -0.5821 4.3954 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2635 -229.3327 -249.3310 -7.1547 11.3513 -3.3251

JOB |

Energies

Energy Value Units
SCF Done: -1711.98111647 Eh

Energy Value Units
HF -1711.9811165 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1017 -0.5951 4.3665 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2703 -230.4004 -250.6479 -7.1339 11.5252 -3.2537

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