GENERAL INFO

Title: /114 114_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476490
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H18BCl3N3O4
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: -2489.48504730 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3281 -5.6341 -0.1222 6.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4334 -169.2903 -179.1166 11.9065 -1.0035 -1.4203

JOB |

Energies

Energy Value Units
SCF Done: -2489.48504730 Eh
Zero-point correction 0.331458 Eh
Thermal correction to Energy 0.358378 Eh
Thermal correction to Enthalpy 0.359322 Eh
Thermal correction to Gibbs Free Energy 0.269886 Eh
Sum of electronic and zero-point Energies -2489.153590 Eh
Sum of electronic and thermal Energies -2489.126669 Eh
Sum of electronic and thermal Enthalpies -2489.125725 Eh
Sum of electronic and thermal Free Energies -2489.215161 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3281 -5.6341 -0.1222 6.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4334 -169.2903 -179.1166 11.9065 -1.0035 -1.4203

JOB |

Energies

Energy Value Units
SCF Done: -2491.17844883 Eh

Energy Value Units
HF -2491.1784488 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5974 -5.7101 -0.0240 6.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8127 -170.6046 -180.1274 12.1909 -1.1049 -1.3356

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