GENERAL INFO

Title: /103 103_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476245
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H37BF6IN2
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: -2308.92065621 Eh

Spin

S^2

S**2 before annihilation = 0.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8291 4.3323 10.8638 11.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9832 -283.6348 -257.6560 -10.6666 10.5907 14.7158

JOB |

Energies

Energy Value Units
SCF Done: -2308.92065621 Eh
Zero-point correction 0.645459 Eh
Thermal correction to Energy 0.688022 Eh
Thermal correction to Enthalpy 0.688966 Eh
Thermal correction to Gibbs Free Energy 0.564120 Eh
Sum of electronic and zero-point Energies -2308.275197 Eh
Sum of electronic and thermal Energies -2308.232634 Eh
Sum of electronic and thermal Enthalpies -2308.231690 Eh
Sum of electronic and thermal Free Energies -2308.356536 Eh

Spin

S^2

S**2 before annihilation = 0.7856

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8291 4.3323 10.8638 11.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9832 -283.6347 -257.6560 -10.6666 10.5906 14.7158

JOB |

Energies

Energy Value Units
SCF Done: -2311.14895550 Eh

Energy Value Units
HF -2311.1489555 Eh

Spin

S^2

S**2 before annihilation = 0.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6923 4.3265 10.6932 11.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9533 -285.4619 -259.5293 -10.7910 10.7277 14.3039

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