GENERAL INFO

Title: /128 128_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476796
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C7H15BIN2
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: -707.432095281 Eh

Spin

S^2

S**2 before annihilation = 0.7963

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5675 4.0254 1.0880 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6365 -93.5638 -83.4310 7.8021 2.3282 1.9365

JOB |

Energies

Energy Value Units
SCF Done: -707.432095281 Eh
Zero-point correction 0.215455 Eh
Thermal correction to Energy 0.228306 Eh
Thermal correction to Enthalpy 0.229250 Eh
Thermal correction to Gibbs Free Energy 0.173232 Eh
Sum of electronic and zero-point Energies -707.216640 Eh
Sum of electronic and thermal Energies -707.203790 Eh
Sum of electronic and thermal Enthalpies -707.202845 Eh
Sum of electronic and thermal Free Energies -707.258864 Eh

Spin

S^2

S**2 before annihilation = 0.7963

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5675 4.0254 1.0880 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6365 -93.5638 -83.4310 7.8021 2.3282 1.9365

JOB |

Energies

Energy Value Units
SCF Done: -707.887194141 Eh

Energy Value Units
HF -707.8871941 Eh

Spin

S^2

S**2 before annihilation = 0.7966

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 3.9424 0.9772 5.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4513 -93.9805 -84.0497 8.0432 2.0051 1.9244

Report data Creative Commons License
This HTML file Creative Commons License