GENERAL INFO

Title: /91 91_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475986
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H13BNO4
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: -578.218003533 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2702 1.7639 -4.6137 4.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4295 -67.5172 -71.9733 6.7127 -6.8737 -4.7748

JOB |

Energies

Energy Value Units
SCF Done: -578.218003533 Eh
Zero-point correction 0.191677 Eh
Thermal correction to Energy 0.205227 Eh
Thermal correction to Enthalpy 0.206171 Eh
Thermal correction to Gibbs Free Energy 0.150812 Eh
Sum of electronic and zero-point Energies -578.026327 Eh
Sum of electronic and thermal Energies -578.012777 Eh
Sum of electronic and thermal Enthalpies -578.011833 Eh
Sum of electronic and thermal Free Energies -578.067191 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2702 1.7639 -4.6137 4.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4295 -67.5172 -71.9733 6.7127 -6.8737 -4.7748

JOB |

Energies

Energy Value Units
SCF Done: -578.877384270 Eh

Energy Value Units
HF -578.8773843 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4107 1.7789 -4.3457 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7911 -68.3419 -72.3675 6.9696 -7.1149 -4.4654

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