GENERAL INFO

Title: /85 85_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475835
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BIN4
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: -894.295786915 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9827 3.6514 -2.9123 12.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6300 -93.3872 -113.3488 2.8752 -6.8920 -5.6964

JOB |

Energies

Energy Value Units
SCF Done: -894.295786915 Eh
Zero-point correction 0.267153 Eh
Thermal correction to Energy 0.284835 Eh
Thermal correction to Enthalpy 0.285779 Eh
Thermal correction to Gibbs Free Energy 0.218121 Eh
Sum of electronic and zero-point Energies -894.028634 Eh
Sum of electronic and thermal Energies -894.010952 Eh
Sum of electronic and thermal Enthalpies -894.010008 Eh
Sum of electronic and thermal Free Energies -894.077666 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9827 3.6514 -2.9123 12.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6300 -93.3872 -113.3488 2.8752 -6.8920 -5.6964

JOB |

Energies

Energy Value Units
SCF Done: -894.948831298 Eh

Energy Value Units
HF -894.9488313 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8545 3.6503 -2.7027 12.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0393 -94.5624 -114.6996 3.0548 -7.0239 -5.7718

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