GENERAL INFO

Title: /71 71_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475548
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN2O4
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: -747.707363904 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6856 -0.0257 -3.3118 7.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2730 -80.8797 -93.8674 1.3759 -5.8236 6.8416

JOB |

Energies

Energy Value Units
SCF Done: -747.707363904 Eh
Zero-point correction 0.226239 Eh
Thermal correction to Energy 0.242260 Eh
Thermal correction to Enthalpy 0.243204 Eh
Thermal correction to Gibbs Free Energy 0.180678 Eh
Sum of electronic and zero-point Energies -747.481125 Eh
Sum of electronic and thermal Energies -747.465104 Eh
Sum of electronic and thermal Enthalpies -747.464160 Eh
Sum of electronic and thermal Free Energies -747.526686 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6856 -0.0257 -3.3118 7.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2730 -80.8797 -93.8674 1.3759 -5.8236 6.8416

JOB |

Energies

Energy Value Units
SCF Done: -748.544718494 Eh

Energy Value Units
HF -748.5447185 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6721 0.0967 -3.1400 7.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4841 -82.0198 -94.3290 1.8719 -5.7353 7.1390

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