GENERAL INFO

Title: /137 137_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476987
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H15BIN2
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: -745.536416226 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4928 1.0042 0.1882 1.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1215 -97.9841 -89.9133 8.9820 -1.9568 -0.0518

JOB |

Energies

Energy Value Units
SCF Done: -745.536416226 Eh
Zero-point correction 0.223059 Eh
Thermal correction to Energy 0.237588 Eh
Thermal correction to Enthalpy 0.238533 Eh
Thermal correction to Gibbs Free Energy 0.177442 Eh
Sum of electronic and zero-point Energies -745.313357 Eh
Sum of electronic and thermal Energies -745.298828 Eh
Sum of electronic and thermal Enthalpies -745.297884 Eh
Sum of electronic and thermal Free Energies -745.358974 Eh

Spin

S^2

S**2 before annihilation = 0.7820

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4928 1.0042 0.1882 1.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1215 -97.9841 -89.9133 8.9820 -1.9568 -0.0518

JOB |

Energies

Energy Value Units
SCF Done: -746.032303316 Eh

Energy Value Units
HF -746.0323033 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4810 0.9782 0.1927 1.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1774 -98.5300 -90.3261 9.3299 -2.0509 -0.1072

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