GENERAL INFO

Title: /55 55_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475159
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H39BIN2
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: -1407.20505789 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7784 1.3961 -4.6830 4.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0026 -192.5011 -200.3303 -4.6064 -2.0430 6.9923

JOB |

Energies

Energy Value Units
SCF Done: -1407.20505789 Eh
Zero-point correction 0.604885 Eh
Thermal correction to Energy 0.635303 Eh
Thermal correction to Enthalpy 0.636248 Eh
Thermal correction to Gibbs Free Energy 0.537333 Eh
Sum of electronic and zero-point Energies -1406.600173 Eh
Sum of electronic and thermal Energies -1406.569754 Eh
Sum of electronic and thermal Enthalpies -1406.568810 Eh
Sum of electronic and thermal Free Energies -1406.667724 Eh

Spin

S^2

S**2 before annihilation = 0.7612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7784 1.3961 -4.6830 4.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0026 -192.5012 -200.3303 -4.6064 -2.0430 6.9923

JOB |

Energies

Energy Value Units
SCF Done: -1408.38582603 Eh

Energy Value Units
HF -1408.385826 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 1.3661 -4.6130 4.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6344 -193.2639 -201.3411 -4.4380 -1.8119 7.0420

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