GENERAL INFO

Title: /5 5_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475021
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H9BIN6
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: -1150.94844668 Eh

Spin

S^2

S**2 before annihilation = 0.7922

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 12.7341 -0.0101 13.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5962 -123.6783 -139.1129 36.8024 -0.0210 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -1150.94844668 Eh
Zero-point correction 0.209879 Eh
Thermal correction to Energy 0.229050 Eh
Thermal correction to Enthalpy 0.229994 Eh
Thermal correction to Gibbs Free Energy 0.153173 Eh
Sum of electronic and zero-point Energies -1150.738567 Eh
Sum of electronic and thermal Energies -1150.719396 Eh
Sum of electronic and thermal Enthalpies -1150.718452 Eh
Sum of electronic and thermal Free Energies -1150.795273 Eh

Spin

S^2

S**2 before annihilation = 0.7922

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 12.7341 -0.0101 13.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5962 -123.6783 -139.1129 36.8024 -0.0210 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1151.88606044 Eh

Energy Value Units
HF -1151.8860604 Eh

Spin

S^2

S**2 before annihilation = 0.7929

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9937 12.6797 -0.0099 13.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0706 -125.0310 -140.1377 37.6811 -0.0221 0.0180

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