GENERAL INFO

Title: /78 78_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475678
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BIN4
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: -932.320211786 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1749 0.9830 -0.7484 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3215 -105.8867 -109.6992 -2.9535 -0.0438 -3.2287

JOB |

Energies

Energy Value Units
SCF Done: -932.320211786 Eh
Zero-point correction 0.273674 Eh
Thermal correction to Energy 0.291696 Eh
Thermal correction to Enthalpy 0.292640 Eh
Thermal correction to Gibbs Free Energy 0.224398 Eh
Sum of electronic and zero-point Energies -932.046538 Eh
Sum of electronic and thermal Energies -932.028516 Eh
Sum of electronic and thermal Enthalpies -932.027572 Eh
Sum of electronic and thermal Free Energies -932.095814 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1749 0.9830 -0.7484 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3215 -105.8867 -109.6992 -2.9535 -0.0438 -3.2287

JOB |

Energies

Energy Value Units
SCF Done: -933.016628792 Eh

Energy Value Units
HF -933.0166288 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0435 0.8286 -0.8572 2.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8997 -106.4722 -111.1141 -2.5343 -0.1785 -3.1099

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