GENERAL INFO

Title: /70 70_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475513
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O2
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: -636.680770430 Eh

Spin

S^2

S**2 before annihilation = 0.7741

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1674 1.9009 -0.7887 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0004 -83.4463 -89.0469 1.6424 12.0986 -4.7397

JOB |

Energies

Energy Value Units
SCF Done: -636.680770430 Eh
Zero-point correction 0.246539 Eh
Thermal correction to Energy 0.262448 Eh
Thermal correction to Enthalpy 0.263392 Eh
Thermal correction to Gibbs Free Energy 0.202180 Eh
Sum of electronic and zero-point Energies -636.434232 Eh
Sum of electronic and thermal Energies -636.418322 Eh
Sum of electronic and thermal Enthalpies -636.417378 Eh
Sum of electronic and thermal Free Energies -636.478591 Eh

Spin

S^2

S**2 before annihilation = 0.7741

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1674 1.9009 -0.7887 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0004 -83.4463 -89.0469 1.6424 12.0986 -4.7397

JOB |

Energies

Energy Value Units
SCF Done: -637.382543847 Eh

Energy Value Units
HF -637.3825438 Eh

Spin

S^2

S**2 before annihilation = 0.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4382 1.8659 -0.8150 2.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0258 -83.8078 -89.7669 1.9157 12.3849 -4.5123

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