GENERAL INFO

Title: /86 86_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475846
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN4O4
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: -935.695392625 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7797 1.0067 -2.1043 5.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3070 -105.5652 -110.0848 -1.4861 -2.9931 -5.8642

JOB |

Energies

Energy Value Units
SCF Done: -935.695392625 Eh
Zero-point correction 0.301964 Eh
Thermal correction to Energy 0.321064 Eh
Thermal correction to Enthalpy 0.322008 Eh
Thermal correction to Gibbs Free Energy 0.252306 Eh
Sum of electronic and zero-point Energies -935.393429 Eh
Sum of electronic and thermal Energies -935.374329 Eh
Sum of electronic and thermal Enthalpies -935.373385 Eh
Sum of electronic and thermal Free Energies -935.443087 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7797 1.0067 -2.1043 5.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3070 -105.5652 -110.0848 -1.4861 -2.9931 -5.8642

JOB |

Energies

Energy Value Units
SCF Done: -936.736105922 Eh

Energy Value Units
HF -936.7361059 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6810 0.9252 -2.2318 5.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5236 -107.0446 -110.9169 -1.2182 -2.8833 -5.4929

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