GENERAL INFO

Title: /1 1_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474066
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H10BIN5O
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: -1286.19561407 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7468 5.1004 2.7825 13.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4925 -164.2984 -154.0572 10.7524 13.9469 9.8719

JOB |

Energies

Energy Value Units
SCF Done: -1286.19561407 Eh
Zero-point correction 0.236824 Eh
Thermal correction to Energy 0.257728 Eh
Thermal correction to Enthalpy 0.258672 Eh
Thermal correction to Gibbs Free Energy 0.183811 Eh
Sum of electronic and zero-point Energies -1285.958790 Eh
Sum of electronic and thermal Energies -1285.937886 Eh
Sum of electronic and thermal Enthalpies -1285.936942 Eh
Sum of electronic and thermal Free Energies -1286.011803 Eh

Spin

S^2

S**2 before annihilation = 0.7821

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7467 5.1004 2.7825 13.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4925 -164.2984 -154.0572 10.7524 13.9469 9.8719

JOB |

Energies

Energy Value Units
SCF Done: -1287.27631203 Eh

Energy Value Units
HF -1287.276312 Eh

Spin

S^2

S**2 before annihilation = 0.7824

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0678 5.0584 2.7625 13.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7961 -165.3893 -155.0803 10.8239 13.7804 10.1172

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