GENERAL INFO

Title: /27 27_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474478
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H15BIN4
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: -1273.63657229 Eh

Spin

S^2

S**2 before annihilation = 0.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3550 -0.1070 3.9656 5.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6782 -154.1104 -170.3172 -4.7107 -0.7459 -7.1895

JOB |

Energies

Energy Value Units
SCF Done: -1273.63657229 Eh
Zero-point correction 0.308253 Eh
Thermal correction to Energy 0.328347 Eh
Thermal correction to Enthalpy 0.329291 Eh
Thermal correction to Gibbs Free Energy 0.255876 Eh
Sum of electronic and zero-point Energies -1273.328319 Eh
Sum of electronic and thermal Energies -1273.308226 Eh
Sum of electronic and thermal Enthalpies -1273.307281 Eh
Sum of electronic and thermal Free Energies -1273.380696 Eh

Spin

S^2

S**2 before annihilation = 0.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3550 -0.1070 3.9656 5.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6782 -154.1104 -170.3172 -4.7107 -0.7459 -7.1895

JOB |

Energies

Energy Value Units
SCF Done: -1274.68060337 Eh

Energy Value Units
HF -1274.6806034 Eh

Spin

S^2

S**2 before annihilation = 0.7735

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9298 -0.0793 4.0798 5.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7969 -154.3467 -171.8250 -4.8769 -0.5671 -7.4473

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