GENERAL INFO

Title: /113 113_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476453
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN3O4
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: -842.256771852 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 1.6541 -0.6182 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2430 -92.9707 -108.4290 -6.5935 2.1990 -2.4626

JOB |

Energies

Energy Value Units
SCF Done: -842.256771852 Eh
Zero-point correction 0.271403 Eh
Thermal correction to Energy 0.290484 Eh
Thermal correction to Enthalpy 0.291428 Eh
Thermal correction to Gibbs Free Energy 0.221125 Eh
Sum of electronic and zero-point Energies -841.985369 Eh
Sum of electronic and thermal Energies -841.966288 Eh
Sum of electronic and thermal Enthalpies -841.965344 Eh
Sum of electronic and thermal Free Energies -842.035647 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 1.6541 -0.6182 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2430 -92.9707 -108.4290 -6.5935 2.1990 -2.4626

JOB |

Energies

Energy Value Units
SCF Done: -843.198309901 Eh

Energy Value Units
HF -843.1983099 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6720 1.6516 -0.5235 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9333 -94.6286 -109.0955 -6.6311 2.2692 -2.5092

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