GENERAL INFO

Title: /75 75_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475632
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H31BIN2
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: -1326.16124122 Eh

Spin

S^2

S**2 before annihilation = 0.7865

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0538 3.8347 4.2322 8.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9898 -167.4446 -176.7820 10.6296 4.6537 -6.9470

JOB |

Energies

Energy Value Units
SCF Done: -1326.16124122 Eh
Zero-point correction 0.496289 Eh
Thermal correction to Energy 0.523923 Eh
Thermal correction to Enthalpy 0.524867 Eh
Thermal correction to Gibbs Free Energy 0.433016 Eh
Sum of electronic and zero-point Energies -1325.664952 Eh
Sum of electronic and thermal Energies -1325.637318 Eh
Sum of electronic and thermal Enthalpies -1325.636374 Eh
Sum of electronic and thermal Free Energies -1325.728225 Eh

Spin

S^2

S**2 before annihilation = 0.7865

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0538 3.8347 4.2322 8.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9898 -167.4446 -176.7820 10.6296 4.6537 -6.9470

JOB |

Energies

Energy Value Units
SCF Done: -1327.26130098 Eh

Energy Value Units
HF -1327.261301 Eh

Spin

S^2

S**2 before annihilation = 0.7871

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9538 3.7043 4.0894 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0819 -168.5495 -177.9653 10.5639 4.4496 -7.1147

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