GENERAL INFO

Title: /123 123_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476688
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H34BIN
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: -1501.70319332 Eh

Spin

S^2

S**2 before annihilation = 0.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9460 7.1187 -1.8656 7.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5458 -196.4510 -202.5519 0.9786 1.7714 -2.0609

JOB |

Energies

Energy Value Units
SCF Done: -1501.70319332 Eh
Zero-point correction 0.563954 Eh
Thermal correction to Energy 0.595058 Eh
Thermal correction to Enthalpy 0.596002 Eh
Thermal correction to Gibbs Free Energy 0.495293 Eh
Sum of electronic and zero-point Energies -1501.139239 Eh
Sum of electronic and thermal Energies -1501.108136 Eh
Sum of electronic and thermal Enthalpies -1501.107191 Eh
Sum of electronic and thermal Free Energies -1501.207900 Eh

Spin

S^2

S**2 before annihilation = 0.7883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9460 7.1187 -1.8656 7.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5459 -196.4511 -202.5519 0.9786 1.7714 -2.0609

JOB |

Energies

Energy Value Units
SCF Done: -1502.97824873 Eh

Energy Value Units
HF -1502.9782487 Eh

Spin

S^2

S**2 before annihilation = 0.7884

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9145 6.9081 -1.8023 7.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8271 -197.2260 -203.8711 0.9478 1.7722 -1.7197

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