GENERAL INFO

Title: /56 56_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475174
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BIP
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: -1359.78626019 Eh

Spin

S^2

S**2 before annihilation = 0.7672

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9618 4.5593 -0.0504 6.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8728 -147.6672 -146.0578 7.5856 -2.8055 -1.1455

JOB |

Energies

Energy Value Units
SCF Done: -1359.78626019 Eh
Zero-point correction 0.306421 Eh
Thermal correction to Energy 0.326045 Eh
Thermal correction to Enthalpy 0.326989 Eh
Thermal correction to Gibbs Free Energy 0.254366 Eh
Sum of electronic and zero-point Energies -1359.479839 Eh
Sum of electronic and thermal Energies -1359.460215 Eh
Sum of electronic and thermal Enthalpies -1359.459271 Eh
Sum of electronic and thermal Free Energies -1359.531894 Eh

Spin

S^2

S**2 before annihilation = 0.7672

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9618 4.5593 -0.0504 6.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8728 -147.6672 -146.0578 7.5856 -2.8055 -1.1455

JOB |

Energies

Energy Value Units
SCF Done: -1360.67885741 Eh

Energy Value Units
HF -1360.6788574 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8300 4.5963 0.0055 5.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5435 -148.1479 -146.7054 8.1162 -2.3017 -1.3565

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