GENERAL INFO

Title: /33 33_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474624
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BF3N2O
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: -1090.92431832 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3190 3.2825 -2.1288 7.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3592 -127.4604 -122.2118 10.8197 -0.5913 1.9378

JOB |

Energies

Energy Value Units
SCF Done: -1090.92431832 Eh
Zero-point correction 0.325978 Eh
Thermal correction to Energy 0.347208 Eh
Thermal correction to Enthalpy 0.348152 Eh
Thermal correction to Gibbs Free Energy 0.273327 Eh
Sum of electronic and zero-point Energies -1090.598341 Eh
Sum of electronic and thermal Energies -1090.577110 Eh
Sum of electronic and thermal Enthalpies -1090.576166 Eh
Sum of electronic and thermal Free Energies -1090.650991 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3190 3.2825 -2.1288 7.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3592 -127.4604 -122.2118 10.8197 -0.5913 1.9378

JOB |

Energies

Energy Value Units
SCF Done: -1092.13807209 Eh

Energy Value Units
HF -1092.1380721 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2626 3.2118 -1.9404 7.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1705 -128.4590 -123.0511 10.8094 -0.1528 1.9890

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