GENERAL INFO

Title: /57 57_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475198
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H47BIN2
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: -1640.43710062 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5196 0.9307 6.5178 7.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6577 -220.4892 -248.6337 -2.9431 -1.7114 -1.3723

JOB |

Energies

Energy Value Units
SCF Done: -1640.43710062 Eh
Zero-point correction 0.719201 Eh
Thermal correction to Energy 0.760045 Eh
Thermal correction to Enthalpy 0.760990 Eh
Thermal correction to Gibbs Free Energy 0.642848 Eh
Sum of electronic and zero-point Energies -1639.717899 Eh
Sum of electronic and thermal Energies -1639.677055 Eh
Sum of electronic and thermal Enthalpies -1639.676111 Eh
Sum of electronic and thermal Free Energies -1639.794253 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5196 0.9307 6.5178 7.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6577 -220.4891 -248.6337 -2.9431 -1.7114 -1.3723

JOB |

Energies

Energy Value Units
SCF Done: -1641.86552413 Eh

Energy Value Units
HF -1641.8655241 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4898 0.9573 6.3441 6.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6908 -222.1460 -250.3401 -3.3869 -2.0141 -1.5120

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