GENERAL INFO

Title: /128 128_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476780
Program: Gaussian 16 ES64L-G16RevC.01
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: -747.678117541 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7748 2.2402 -1.5046 7.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7796 -77.7355 -92.3044 10.9403 1.1046 0.4513

JOB |

Energies

Energy Value Units
SCF Done: -747.678117541 Eh
Zero-point correction 0.225433 Eh
Thermal correction to Energy 0.241760 Eh
Thermal correction to Enthalpy 0.242704 Eh
Thermal correction to Gibbs Free Energy 0.178370 Eh
Sum of electronic and zero-point Energies -747.452684 Eh
Sum of electronic and thermal Energies -747.436358 Eh
Sum of electronic and thermal Enthalpies -747.435413 Eh
Sum of electronic and thermal Free Energies -747.499747 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7748 2.2402 -1.5046 7.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7796 -77.7355 -92.3044 10.9403 1.1046 0.4513

JOB |

Energies

Energy Value Units
SCF Done: -748.517807937 Eh

Energy Value Units
HF -748.5178079 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8613 2.2859 -1.5519 7.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8329 -79.2148 -92.7273 10.8264 0.8853 0.3615

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