GENERAL INFO

Title: /101 101_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476195
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BCl2N2O2
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: -1555.56153008 Eh

Spin

S^2

S**2 before annihilation = 0.7825

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4138 1.6160 -0.7581 5.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2743 -97.4174 -111.3350 -13.7467 1.2590 4.3703

JOB |

Energies

Energy Value Units
SCF Done: -1555.56153008 Eh
Zero-point correction 0.229445 Eh
Thermal correction to Energy 0.247609 Eh
Thermal correction to Enthalpy 0.248554 Eh
Thermal correction to Gibbs Free Energy 0.180307 Eh
Sum of electronic and zero-point Energies -1555.332085 Eh
Sum of electronic and thermal Energies -1555.313921 Eh
Sum of electronic and thermal Enthalpies -1555.312976 Eh
Sum of electronic and thermal Free Energies -1555.381223 Eh

Spin

S^2

S**2 before annihilation = 0.7825

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4139 1.6160 -0.7581 5.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2743 -97.4174 -111.3350 -13.7467 1.2590 4.3703

JOB |

Energies

Energy Value Units
SCF Done: -1556.57827272 Eh

Energy Value Units
HF -1556.5782727 Eh

Spin

S^2

S**2 before annihilation = 0.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5485 1.4601 -0.6549 5.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8146 -97.9942 -112.0770 -13.4945 1.1735 4.2985

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