GENERAL INFO

Title: /11 11_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474127
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H11BF6N3O
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: -1325.89070213 Eh

Spin

S^2

S**2 before annihilation = 0.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0603 -1.2668 2.3088 9.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7550 -131.9228 -127.5503 -6.5980 9.9237 -1.5327

JOB |

Energies

Energy Value Units
SCF Done: -1325.89070213 Eh
Zero-point correction 0.236021 Eh
Thermal correction to Energy 0.256953 Eh
Thermal correction to Enthalpy 0.257898 Eh
Thermal correction to Gibbs Free Energy 0.182822 Eh
Sum of electronic and zero-point Energies -1325.654681 Eh
Sum of electronic and thermal Energies -1325.633749 Eh
Sum of electronic and thermal Enthalpies -1325.632805 Eh
Sum of electronic and thermal Free Energies -1325.707880 Eh

Spin

S^2

S**2 before annihilation = 0.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0603 -1.2668 2.3088 9.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7550 -131.9228 -127.5503 -6.5980 9.9237 -1.5327

JOB |

Energies

Energy Value Units
SCF Done: -1327.40526259 Eh

Energy Value Units
HF -1327.4052626 Eh

Spin

S^2

S**2 before annihilation = 0.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3635 -1.3328 2.2496 9.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3594 -132.7651 -128.8182 -6.6337 10.0244 -1.5478

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