GENERAL INFO

Title: /61 61_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475305
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H51BIN2
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: -1757.01271600 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6300 -0.2025 -3.6423 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7377 -243.6546 -260.0041 0.3494 -4.0666 -0.1275

JOB |

Energies

Energy Value Units
SCF Done: -1757.01271600 Eh
Zero-point correction 0.784307 Eh
Thermal correction to Energy 0.827587 Eh
Thermal correction to Enthalpy 0.828532 Eh
Thermal correction to Gibbs Free Energy 0.705226 Eh
Sum of electronic and zero-point Energies -1756.228409 Eh
Sum of electronic and thermal Energies -1756.185129 Eh
Sum of electronic and thermal Enthalpies -1756.184184 Eh
Sum of electronic and thermal Free Energies -1756.307490 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 -0.2025 -3.6423 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7377 -243.6546 -260.0041 0.3494 -4.0666 -0.1275

JOB |

Energies

Energy Value Units
SCF Done: -1758.56532209 Eh

Energy Value Units
HF -1758.5653221 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6962 -0.2255 -3.5439 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9666 -245.1142 -262.2189 0.4468 -4.1909 -0.0315

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