GENERAL INFO

Title: /10 10_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474077
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14B2N3O2
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: -791.146377750 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3949 -4.1427 -0.5983 9.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9099 -101.3429 -105.4421 0.2984 -6.5519 -4.8544

JOB |

Energies

Energy Value Units
SCF Done: -791.146377750 Eh
Zero-point correction 0.248821 Eh
Thermal correction to Energy 0.265396 Eh
Thermal correction to Enthalpy 0.266341 Eh
Thermal correction to Gibbs Free Energy 0.202997 Eh
Sum of electronic and zero-point Energies -790.897556 Eh
Sum of electronic and thermal Energies -790.880981 Eh
Sum of electronic and thermal Enthalpies -790.880037 Eh
Sum of electronic and thermal Free Energies -790.943381 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3949 -4.1427 -0.5983 9.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9099 -101.3429 -105.4421 0.2984 -6.5519 -4.8544

JOB |

Energies

Energy Value Units
SCF Done: -792.009598690 Eh

Energy Value Units
HF -792.0095987 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6040 -4.0595 -0.5721 9.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1066 -101.7006 -106.2642 -0.3539 -6.9578 -5.0290

Report data Creative Commons License
This HTML file Creative Commons License