GENERAL INFO

Title: /47 47_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474944
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BIN2
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: -1090.50023218 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1291 4.5351 4.3243 6.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6227 -130.3478 -140.0093 -13.2018 0.7216 -2.3568

JOB |

Energies

Energy Value Units
SCF Done: -1090.50023218 Eh
Zero-point correction 0.325731 Eh
Thermal correction to Energy 0.345639 Eh
Thermal correction to Enthalpy 0.346583 Eh
Thermal correction to Gibbs Free Energy 0.274269 Eh
Sum of electronic and zero-point Energies -1090.174501 Eh
Sum of electronic and thermal Energies -1090.154594 Eh
Sum of electronic and thermal Enthalpies -1090.153649 Eh
Sum of electronic and thermal Free Energies -1090.225963 Eh

Spin

S^2

S**2 before annihilation = 0.7702

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1291 4.5351 4.3243 6.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6227 -130.3478 -140.0093 -13.2018 0.7216 -2.3568

JOB |

Energies

Energy Value Units
SCF Done: -1091.34948154 Eh

Energy Value Units
HF -1091.3494815 Eh

Spin

S^2

S**2 before annihilation = 0.7710

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9819 4.6409 4.4597 6.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1083 -130.8075 -141.9389 -13.3913 0.4533 -2.5308

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