GENERAL INFO

Title: /44 44_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474892
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BN3O2
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: -805.023448051 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9352 -2.6256 2.7084 6.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7884 -98.0863 -104.5773 -6.9817 -8.2790 -5.4648

JOB |

Energies

Energy Value Units
SCF Done: -805.023448051 Eh
Zero-point correction 0.264940 Eh
Thermal correction to Energy 0.281595 Eh
Thermal correction to Enthalpy 0.282540 Eh
Thermal correction to Gibbs Free Energy 0.218690 Eh
Sum of electronic and zero-point Energies -804.758508 Eh
Sum of electronic and thermal Energies -804.741853 Eh
Sum of electronic and thermal Enthalpies -804.740909 Eh
Sum of electronic and thermal Free Energies -804.804758 Eh

Spin

S^2

S**2 before annihilation = 0.7860

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9352 -2.6256 2.7084 6.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7884 -98.0863 -104.5773 -6.9817 -8.2790 -5.4648

JOB |

Energies

Energy Value Units
SCF Done: -805.901941883 Eh

Energy Value Units
HF -805.9019419 Eh

Spin

S^2

S**2 before annihilation = 0.7835

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4444 -2.4937 2.6241 6.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3936 -98.4199 -105.8012 -7.8930 -8.4808 -5.7022

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