GENERAL INFO

Title: /29 29_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474522
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BIN3
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: -954.342582068 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9676 -2.5635 0.0013 5.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4141 -101.3380 -121.4333 -13.4824 0.0008 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -954.342582068 Eh
Zero-point correction 0.286267 Eh
Thermal correction to Energy 0.306331 Eh
Thermal correction to Enthalpy 0.307276 Eh
Thermal correction to Gibbs Free Energy 0.228517 Eh
Sum of electronic and zero-point Energies -954.056315 Eh
Sum of electronic and thermal Energies -954.036251 Eh
Sum of electronic and thermal Enthalpies -954.035307 Eh
Sum of electronic and thermal Free Energies -954.114065 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9676 -2.5635 0.0013 5.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4142 -101.3381 -121.4333 -13.4824 0.0008 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -955.056059103 Eh

Energy Value Units
HF -955.0560591 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0775 -2.3569 0.0015 5.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1641 -101.2542 -122.2029 -13.5033 0.0003 0.0009

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