GENERAL INFO

Title: /52 52_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475086
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BIN2
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: -973.880807890 Eh

Spin

S^2

S**2 before annihilation = 0.7914

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4901 5.9967 -0.0287 8.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5942 -101.5570 -119.4047 12.8671 0.1138 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -973.880807890 Eh
Zero-point correction 0.263680 Eh
Thermal correction to Energy 0.280035 Eh
Thermal correction to Enthalpy 0.280980 Eh
Thermal correction to Gibbs Free Energy 0.213051 Eh
Sum of electronic and zero-point Energies -973.617128 Eh
Sum of electronic and thermal Energies -973.600772 Eh
Sum of electronic and thermal Enthalpies -973.599828 Eh
Sum of electronic and thermal Free Energies -973.667757 Eh

Spin

S^2

S**2 before annihilation = 0.7914

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4901 5.9967 -0.0287 8.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5942 -101.5570 -119.4047 12.8671 0.1138 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -974.611525683 Eh

Energy Value Units
HF -974.6115257 Eh

Spin

S^2

S**2 before annihilation = 0.7913

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3666 5.7669 -0.0272 7.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8832 -101.8862 -120.3171 12.5001 0.1159 0.0784

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