GENERAL INFO

Title: /39 39_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474761
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BIN
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: -842.464641723 Eh

Spin

S^2

S**2 before annihilation = 0.7692

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4050 -1.0473 0.2125 4.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6996 -113.1233 -101.8183 1.5134 1.1027 4.5267

JOB |

Energies

Energy Value Units
SCF Done: -842.464641723 Eh
Zero-point correction 0.231280 Eh
Thermal correction to Energy 0.245294 Eh
Thermal correction to Enthalpy 0.246238 Eh
Thermal correction to Gibbs Free Energy 0.187923 Eh
Sum of electronic and zero-point Energies -842.233362 Eh
Sum of electronic and thermal Energies -842.219348 Eh
Sum of electronic and thermal Enthalpies -842.218404 Eh
Sum of electronic and thermal Free Energies -842.276718 Eh

Spin

S^2

S**2 before annihilation = 0.7692

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4050 -1.0473 0.2125 4.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6996 -113.1233 -101.8183 1.5134 1.1027 4.5267

JOB |

Energies

Energy Value Units
SCF Done: -843.052440099 Eh

Energy Value Units
HF -843.0524401 Eh

Spin

S^2

S**2 before annihilation = 0.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1316 -1.8013 0.2918 5.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1935 -113.0552 -101.7280 2.4439 1.3993 4.7432

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