GENERAL INFO

Title: /97 97_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476112
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H25BNO5
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: -965.121691527 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3162 0.3987 4.0189 8.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4852 -122.2816 -124.3015 -4.3558 -19.4585 -1.3202

JOB |

Energies

Energy Value Units
SCF Done: -965.121691527 Eh
Zero-point correction 0.384854 Eh
Thermal correction to Energy 0.406256 Eh
Thermal correction to Enthalpy 0.407200 Eh
Thermal correction to Gibbs Free Energy 0.332581 Eh
Sum of electronic and zero-point Energies -964.736837 Eh
Sum of electronic and thermal Energies -964.715436 Eh
Sum of electronic and thermal Enthalpies -964.714492 Eh
Sum of electronic and thermal Free Energies -964.789110 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3162 0.3987 4.0189 8.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4852 -122.2816 -124.3015 -4.3558 -19.4585 -1.3202

JOB |

Energies

Energy Value Units
SCF Done: -966.195929597 Eh

Energy Value Units
HF -966.1959296 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2935 0.3014 4.0334 8.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8017 -123.7873 -124.8314 -4.5717 -19.1218 -1.1678

Report data Creative Commons License
This HTML file Creative Commons License