GENERAL INFO

Title: /93 93_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476034
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H22BIP
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: -1590.62820249 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -0.6320 -4.5094 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0444 -172.3206 -184.6843 1.6835 -3.8557 0.9875

JOB |

Energies

Energy Value Units
SCF Done: -1590.62820249 Eh
Zero-point correction 0.389116 Eh
Thermal correction to Energy 0.414111 Eh
Thermal correction to Enthalpy 0.415056 Eh
Thermal correction to Gibbs Free Energy 0.326981 Eh
Sum of electronic and zero-point Energies -1590.239087 Eh
Sum of electronic and thermal Energies -1590.214091 Eh
Sum of electronic and thermal Enthalpies -1590.213147 Eh
Sum of electronic and thermal Free Energies -1590.301221 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -0.6320 -4.5094 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0444 -172.3206 -184.6843 1.6835 -3.8557 0.9875

JOB |

Energies

Energy Value Units
SCF Done: -1591.76318801 Eh

Energy Value Units
HF -1591.763188 Eh

Spin

S^2

S**2 before annihilation = 0.7784

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3772 -0.6333 -4.3948 6.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5804 -172.8911 -185.0581 1.6670 -3.8683 1.0109

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