GENERAL INFO

Title: /11 11_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474130
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H10BF6IN3
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: -1662.11621855 Eh

Spin

S^2

S**2 before annihilation = 0.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0585 -3.3407 -4.4181 9.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4358 -158.3852 -160.0205 -10.1845 -16.1147 3.9304

JOB |

Energies

Energy Value Units
SCF Done: -1662.11621855 Eh
Zero-point correction 0.240123 Eh
Thermal correction to Energy 0.262747 Eh
Thermal correction to Enthalpy 0.263691 Eh
Thermal correction to Gibbs Free Energy 0.183469 Eh
Sum of electronic and zero-point Energies -1661.876096 Eh
Sum of electronic and thermal Energies -1661.853472 Eh
Sum of electronic and thermal Enthalpies -1661.852528 Eh
Sum of electronic and thermal Free Energies -1661.932750 Eh

Spin

S^2

S**2 before annihilation = 0.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0585 -3.3407 -4.4181 9.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4358 -158.3852 -160.0205 -10.1845 -16.1147 3.9304

JOB |

Energies

Energy Value Units
SCF Done: -1663.66980672 Eh

Energy Value Units
HF -1663.6698067 Eh

Spin

S^2

S**2 before annihilation = 0.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9496 -3.2774 -4.6314 9.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3789 -158.8578 -161.2632 -10.7314 -16.1798 4.2042

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