GENERAL INFO

Title: /7 7_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475501
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12BN4O4
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: -970.072270163 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8529 2.4134 0.4137 15.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6156 -113.1509 -110.9043 12.0089 -3.9341 10.8262

JOB |

Energies

Energy Value Units
SCF Done: -970.072270163 Eh
Zero-point correction 0.237519 Eh
Thermal correction to Energy 0.256932 Eh
Thermal correction to Enthalpy 0.257876 Eh
Thermal correction to Gibbs Free Energy 0.185187 Eh
Sum of electronic and zero-point Energies -969.834751 Eh
Sum of electronic and thermal Energies -969.815338 Eh
Sum of electronic and thermal Enthalpies -969.814394 Eh
Sum of electronic and thermal Free Energies -969.887083 Eh

Spin

S^2

S**2 before annihilation = 0.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8529 2.4134 0.4137 15.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6156 -113.1509 -110.9043 12.0089 -3.9341 10.8262

JOB |

Energies

Energy Value Units
SCF Done: -971.151126757 Eh

Energy Value Units
HF -971.1511268 Eh

Spin

S^2

S**2 before annihilation = 0.7866

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0871 2.3743 0.3175 15.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9351 -114.5102 -112.0610 11.8789 -3.9688 11.0055

Report data Creative Commons License
This HTML file Creative Commons License