GENERAL INFO

Title: /80 80_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475731
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN2O2
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: -714.043921137 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4125 1.4924 0.0153 3.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2803 -98.6871 -99.7407 8.1310 4.7853 -0.9110

JOB |

Energies

Energy Value Units
SCF Done: -714.043921137 Eh
Zero-point correction 0.287591 Eh
Thermal correction to Energy 0.303734 Eh
Thermal correction to Enthalpy 0.304678 Eh
Thermal correction to Gibbs Free Energy 0.243034 Eh
Sum of electronic and zero-point Energies -713.756330 Eh
Sum of electronic and thermal Energies -713.740187 Eh
Sum of electronic and thermal Enthalpies -713.739243 Eh
Sum of electronic and thermal Free Energies -713.800888 Eh

Spin

S^2

S**2 before annihilation = 0.7656

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4125 1.4924 0.0153 3.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2803 -98.6871 -99.7407 8.1310 4.7853 -0.9110

JOB |

Energies

Energy Value Units
SCF Done: -714.825304831 Eh

Energy Value Units
HF -714.8253048 Eh

Spin

S^2

S**2 before annihilation = 0.7653

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4800 1.2831 0.0776 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5378 -99.2765 -100.4771 8.3120 4.6012 -0.8301

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