GENERAL INFO

Title: /126 126_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476744
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BF2N2O4
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: -1024.65310169 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6769 0.5118 -1.2617 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3620 -109.7837 -112.1963 -2.2554 1.1518 10.5094

JOB |

Energies

Energy Value Units
SCF Done: -1024.65310169 Eh
Zero-point correction 0.271445 Eh
Thermal correction to Energy 0.292114 Eh
Thermal correction to Enthalpy 0.293059 Eh
Thermal correction to Gibbs Free Energy 0.220533 Eh
Sum of electronic and zero-point Energies -1024.381657 Eh
Sum of electronic and thermal Energies -1024.360987 Eh
Sum of electronic and thermal Enthalpies -1024.360043 Eh
Sum of electronic and thermal Free Energies -1024.432569 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6769 0.5118 -1.2617 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3621 -109.7837 -112.1963 -2.2554 1.1518 10.5094

JOB |

Energies

Energy Value Units
SCF Done: -1025.80973737 Eh

Energy Value Units
HF -1025.8097374 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6111 0.6025 -1.1038 5.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9497 -110.8136 -112.9941 -1.8297 1.5669 11.0079

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