GENERAL INFO

Title: /4 4_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474770
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BN3O6
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: -1181.67764155 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9541 -2.6262 -1.6336 8.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8225 -120.9983 -128.5078 20.4165 -6.3310 3.1392

JOB |

Energies

Energy Value Units
SCF Done: -1181.67764155 Eh
Zero-point correction 0.288571 Eh
Thermal correction to Energy 0.312130 Eh
Thermal correction to Enthalpy 0.313074 Eh
Thermal correction to Gibbs Free Energy 0.231943 Eh
Sum of electronic and zero-point Energies -1181.389071 Eh
Sum of electronic and thermal Energies -1181.365512 Eh
Sum of electronic and thermal Enthalpies -1181.364568 Eh
Sum of electronic and thermal Free Energies -1181.445699 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9541 -2.6262 -1.6336 8.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8225 -120.9983 -128.5078 20.4165 -6.3310 3.1392

JOB |

Energies

Energy Value Units
SCF Done: -1182.99506050 Eh

Energy Value Units
HF -1182.9950605 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9894 -2.4988 -1.4621 8.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7414 -121.7587 -129.4487 20.5816 -6.1146 3.4155

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