GENERAL INFO

Title: /136 136_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476949
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C9H18BN2O2
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: -637.879361320 Eh

Spin

S^2

S**2 before annihilation = 0.7749

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8557 0.9640 -1.6398 4.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1936 -81.6030 -90.0684 -1.0288 -5.3302 2.4286

JOB |

Energies

Energy Value Units
SCF Done: -637.879361320 Eh
Zero-point correction 0.271192 Eh
Thermal correction to Energy 0.287510 Eh
Thermal correction to Enthalpy 0.288454 Eh
Thermal correction to Gibbs Free Energy 0.225753 Eh
Sum of electronic and zero-point Energies -637.608170 Eh
Sum of electronic and thermal Energies -637.591851 Eh
Sum of electronic and thermal Enthalpies -637.590907 Eh
Sum of electronic and thermal Free Energies -637.653609 Eh

Spin

S^2

S**2 before annihilation = 0.7749

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8557 0.9640 -1.6398 4.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1936 -81.6030 -90.0684 -1.0288 -5.3302 2.4286

JOB |

Energies

Energy Value Units
SCF Done: -638.582446182 Eh

Energy Value Units
HF -638.5824462 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9407 0.8167 -1.5468 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5110 -82.2602 -90.8359 -0.4043 -5.4397 2.2886

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