GENERAL INFO

Title: /5 5_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475024
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN6
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: -1077.27704207 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 -12.2623 0.0356 12.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1824 -112.7094 -136.0330 33.9383 0.0018 -0.1692

JOB |

Energies

Energy Value Units
SCF Done: -1077.27704207 Eh
Zero-point correction 0.239041 Eh
Thermal correction to Energy 0.260900 Eh
Thermal correction to Enthalpy 0.261844 Eh
Thermal correction to Gibbs Free Energy 0.178461 Eh
Sum of electronic and zero-point Energies -1077.038001 Eh
Sum of electronic and thermal Energies -1077.016142 Eh
Sum of electronic and thermal Enthalpies -1077.015198 Eh
Sum of electronic and thermal Free Energies -1077.098581 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 -12.2623 0.0356 12.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1824 -112.7094 -136.0329 33.9383 0.0018 -0.1692

JOB |

Energies

Energy Value Units
SCF Done: -1078.13861222 Eh

Energy Value Units
HF -1078.1386122 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1441 -12.2123 0.0350 12.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4276 -114.0107 -137.4775 34.5506 0.0052 -0.1797

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