GENERAL INFO

Title: /14 14_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474195
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H12BIN3O
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: -1101.93212583 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9727 5.0840 -0.4931 8.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1991 -131.3488 -128.3511 10.2793 3.2184 -3.8641

JOB |

Energies

Energy Value Units
SCF Done: -1101.93212583 Eh
Zero-point correction 0.239558 Eh
Thermal correction to Energy 0.256734 Eh
Thermal correction to Enthalpy 0.257679 Eh
Thermal correction to Gibbs Free Energy 0.191555 Eh
Sum of electronic and zero-point Energies -1101.692568 Eh
Sum of electronic and thermal Energies -1101.675391 Eh
Sum of electronic and thermal Enthalpies -1101.674447 Eh
Sum of electronic and thermal Free Energies -1101.740570 Eh

Spin

S^2

S**2 before annihilation = 0.7781

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9727 5.0841 -0.4931 8.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1991 -131.3488 -128.3511 10.2793 3.2184 -3.8641

JOB |

Energies

Energy Value Units
SCF Done: -1102.80800284 Eh

Energy Value Units
HF -1102.8080028 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2110 5.1011 -0.4245 8.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4290 -132.2239 -128.5216 9.9779 3.1857 -4.3371

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