GENERAL INFO

Title: /101 101_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476207
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BCl2IN2
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: -1704.89326965 Eh

Spin

S^2

S**2 before annihilation = 0.8003

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 0.0038 1.9993 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9130 -115.0028 -133.7638 0.0099 5.6443 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -1704.89326965 Eh
Zero-point correction 0.253849 Eh
Thermal correction to Energy 0.273131 Eh
Thermal correction to Enthalpy 0.274075 Eh
Thermal correction to Gibbs Free Energy 0.201525 Eh
Sum of electronic and zero-point Energies -1704.639420 Eh
Sum of electronic and thermal Energies -1704.620139 Eh
Sum of electronic and thermal Enthalpies -1704.619195 Eh
Sum of electronic and thermal Free Energies -1704.691745 Eh

Spin

S^2

S**2 before annihilation = 0.8003

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 0.0038 1.9993 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9130 -115.0028 -133.7638 0.0099 5.6443 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -1705.74395656 Eh

Energy Value Units
HF -1705.7439566 Eh

Spin

S^2

S**2 before annihilation = 0.8015

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9429 0.0035 1.8322 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1891 -115.8740 -134.3798 0.0105 5.6296 -0.0295

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