GENERAL INFO

Title: /15 15_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474221
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16B2IN4
Calculation type: Geometry optimization TS
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: -918.416016810 Eh

Spin

S^2

S**2 before annihilation = 0.8366

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 -6.8391 0.0000 7.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3331 -108.4302 -112.6836 17.3200 0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -918.416016810 Eh
Zero-point correction 0.255116 Eh
Thermal correction to Energy 0.273256 Eh
Thermal correction to Enthalpy 0.274201 Eh
Thermal correction to Gibbs Free Energy 0.203323 Eh
Sum of electronic and zero-point Energies -918.160900 Eh
Sum of electronic and thermal Energies -918.142760 Eh
Sum of electronic and thermal Enthalpies -918.141816 Eh
Sum of electronic and thermal Free Energies -918.212694 Eh

Spin

S^2

S**2 before annihilation = 0.8366

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 -6.8391 0.0000 7.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3331 -108.4302 -112.6836 17.3201 0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -919.096481450 Eh

Energy Value Units
HF -919.0964815 Eh

Spin

S^2

S**2 before annihilation = 0.8371

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7193 -6.5808 0.0000 6.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7665 -108.6199 -113.6160 17.0837 0.0007 -0.0005

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