GENERAL INFO

Title: /101 101_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476193
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BCl2N2O4
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: -1745.14493216 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9725 1.7888 -0.5059 3.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8740 -124.2948 -129.1302 4.7287 -1.7758 -1.0915

JOB |

Energies

Energy Value Units
SCF Done: -1745.14493216 Eh
Zero-point correction 0.264522 Eh
Thermal correction to Energy 0.285953 Eh
Thermal correction to Enthalpy 0.286897 Eh
Thermal correction to Gibbs Free Energy 0.212160 Eh
Sum of electronic and zero-point Energies -1744.880410 Eh
Sum of electronic and thermal Energies -1744.858979 Eh
Sum of electronic and thermal Enthalpies -1744.858035 Eh
Sum of electronic and thermal Free Energies -1744.932772 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9725 1.7888 -0.5059 3.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8740 -124.2948 -129.1302 4.7287 -1.7758 -1.0915

JOB |

Energies

Energy Value Units
SCF Done: -1746.37783713 Eh

Energy Value Units
HF -1746.3778371 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7726 1.7243 -0.3395 3.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2337 -125.2131 -129.7572 4.2359 -1.7226 -1.3156

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