GENERAL INFO

Title: /54 54_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475130
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BBrIN2
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: -3393.70956086 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9830 0.8966 -2.7023 6.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5578 -124.5723 -113.0200 -3.6592 -3.4392 5.5719

JOB |

Energies

Energy Value Units
SCF Done: -3393.70956086 Eh
Zero-point correction 0.203722 Eh
Thermal correction to Energy 0.218399 Eh
Thermal correction to Enthalpy 0.219343 Eh
Thermal correction to Gibbs Free Energy 0.156109 Eh
Sum of electronic and zero-point Energies -3393.505839 Eh
Sum of electronic and thermal Energies -3393.491162 Eh
Sum of electronic and thermal Enthalpies -3393.490218 Eh
Sum of electronic and thermal Free Energies -3393.553451 Eh

Spin

S^2

S**2 before annihilation = 0.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9830 0.8966 -2.7023 6.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5578 -124.5722 -113.0200 -3.6592 -3.4392 5.5719

JOB |

Energies

Energy Value Units
SCF Done: -3394.59325693 Eh

Energy Value Units
HF -3394.5932569 Eh

Spin

S^2

S**2 before annihilation = 0.7871

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8241 0.7970 -2.5643 6.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3837 -124.9260 -113.9183 -3.6913 -3.3306 5.4069

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