GENERAL INFO

Title: /114 114_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476476
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H16BCl3N3O
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: -2186.66993022 Eh

Spin

S^2

S**2 before annihilation = 0.7805

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6132 0.9354 -1.9521 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3427 -146.9086 -157.6567 5.5498 -5.9365 -1.7717

JOB |

Energies

Energy Value Units
SCF Done: -2186.66993022 Eh
Zero-point correction 0.286649 Eh
Thermal correction to Energy 0.307971 Eh
Thermal correction to Enthalpy 0.308915 Eh
Thermal correction to Gibbs Free Energy 0.233592 Eh
Sum of electronic and zero-point Energies -2186.383281 Eh
Sum of electronic and thermal Energies -2186.361959 Eh
Sum of electronic and thermal Enthalpies -2186.361015 Eh
Sum of electronic and thermal Free Energies -2186.436338 Eh

Spin

S^2

S**2 before annihilation = 0.7805

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6132 0.9354 -1.9521 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3427 -146.9086 -157.6566 5.5498 -5.9365 -1.7717

JOB |

Energies

Energy Value Units
SCF Done: -2188.01433010 Eh

Energy Value Units
HF -2188.0143301 Eh

Spin

S^2

S**2 before annihilation = 0.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7714 0.9741 -1.8762 5.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3148 -148.0814 -158.3377 6.1479 -6.2966 -1.6791

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