GENERAL INFO

Title: /123 123_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476676
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H37BNO4
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: -1468.26670876 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2304 0.5259 -1.0373 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0466 -201.3252 -209.3346 4.9081 13.5657 1.3175

JOB |

Energies

Energy Value Units
SCF Done: -1468.26670876 Eh
Zero-point correction 0.604587 Eh
Thermal correction to Energy 0.638996 Eh
Thermal correction to Enthalpy 0.639940 Eh
Thermal correction to Gibbs Free Energy 0.537682 Eh
Sum of electronic and zero-point Energies -1467.662122 Eh
Sum of electronic and thermal Energies -1467.627713 Eh
Sum of electronic and thermal Enthalpies -1467.626768 Eh
Sum of electronic and thermal Free Energies -1467.729027 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2304 0.5259 -1.0373 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0466 -201.3251 -209.3346 4.9081 13.5657 1.3175

JOB |

Energies

Energy Value Units
SCF Done: -1469.85113974 Eh

Energy Value Units
HF -1469.8511397 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2158 -0.4185 1.1250 6.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2500 -203.7034 -210.7791 -4.0873 -14.2569 1.5068

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