GENERAL INFO

Title: /117 117_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476551
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H36BIP
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: -1865.60839796 Eh

Spin

S^2

S**2 before annihilation = 0.7894

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1237 -1.1154 3.7358 6.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0104 -218.5847 -218.4537 7.9888 -0.7973 -3.3712

JOB |

Energies

Energy Value Units
SCF Done: -1865.60839796 Eh
Zero-point correction 0.589987 Eh
Thermal correction to Energy 0.624800 Eh
Thermal correction to Enthalpy 0.625744 Eh
Thermal correction to Gibbs Free Energy 0.519027 Eh
Sum of electronic and zero-point Energies -1865.018411 Eh
Sum of electronic and thermal Energies -1864.983598 Eh
Sum of electronic and thermal Enthalpies -1864.982654 Eh
Sum of electronic and thermal Free Energies -1865.089371 Eh

Spin

S^2

S**2 before annihilation = 0.7894

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1237 -1.1155 3.7358 6.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0104 -218.5846 -218.4537 7.9888 -0.7973 -3.3712

JOB |

Energies

Energy Value Units
SCF Done: -1867.02668271 Eh

Energy Value Units
HF -1867.0266827 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0799 -1.1209 3.6577 6.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1403 -219.5372 -219.7088 8.0452 -0.7825 -3.4058

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