GENERAL INFO

Title: /4 4_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474773
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H13BN3O4
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: -992.115284256 Eh

Spin

S^2

S**2 before annihilation = 0.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9938 3.1020 0.0574 14.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1429 -119.0690 -118.7828 10.6044 -3.1901 9.5690

JOB |

Energies

Energy Value Units
SCF Done: -992.115284256 Eh
Zero-point correction 0.254330 Eh
Thermal correction to Energy 0.274196 Eh
Thermal correction to Enthalpy 0.275140 Eh
Thermal correction to Gibbs Free Energy 0.202200 Eh
Sum of electronic and zero-point Energies -991.860954 Eh
Sum of electronic and thermal Energies -991.841088 Eh
Sum of electronic and thermal Enthalpies -991.840144 Eh
Sum of electronic and thermal Free Energies -991.913084 Eh

Spin

S^2

S**2 before annihilation = 0.7887

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9938 3.1020 0.0573 14.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1429 -119.0690 -118.7828 10.6044 -3.1901 9.5690

JOB |

Energies

Energy Value Units
SCF Done: -993.212974739 Eh

Energy Value Units
HF -993.2129747 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4024 3.0638 0.0094 14.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9415 -120.2132 -119.8306 10.5363 -3.2910 9.9107

Report data Creative Commons License
This HTML file Creative Commons License