GENERAL INFO

Title: /15 15_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474205
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15B2N4O4
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: -958.658311447 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6810 -0.7087 1.1302 4.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6087 -112.9519 -122.8923 0.1660 -12.3865 -2.5991

JOB |

Energies

Energy Value Units
SCF Done: -958.658311447 Eh
Zero-point correction 0.266410 Eh
Thermal correction to Energy 0.286151 Eh
Thermal correction to Enthalpy 0.287095 Eh
Thermal correction to Gibbs Free Energy 0.216463 Eh
Sum of electronic and zero-point Energies -958.391901 Eh
Sum of electronic and thermal Energies -958.372161 Eh
Sum of electronic and thermal Enthalpies -958.371216 Eh
Sum of electronic and thermal Free Energies -958.441848 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6810 -0.7087 1.1303 4.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6087 -112.9519 -122.8923 0.1660 -12.3865 -2.5991

JOB |

Energies

Energy Value Units
SCF Done: -959.720964785 Eh

Energy Value Units
HF -959.7209648 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5452 -0.6261 1.2773 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9572 -113.7157 -124.1446 0.0390 -13.1812 -2.1485

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