GENERAL INFO

Title: /120 120_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476603
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H30BNP
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: -1466.54930219 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2307 2.7718 3.5457 5.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9511 -180.2173 -180.5866 5.1171 2.8351 -7.3264

JOB |

Energies

Energy Value Units
SCF Done: -1466.54930219 Eh
Zero-point correction 0.498047 Eh
Thermal correction to Energy 0.526784 Eh
Thermal correction to Enthalpy 0.527728 Eh
Thermal correction to Gibbs Free Energy 0.435083 Eh
Sum of electronic and zero-point Energies -1466.051256 Eh
Sum of electronic and thermal Energies -1466.022518 Eh
Sum of electronic and thermal Enthalpies -1466.021574 Eh
Sum of electronic and thermal Free Energies -1466.114219 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2307 2.7718 3.5457 5.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9511 -180.2173 -180.5866 5.1171 2.8351 -7.3264

JOB |

Energies

Energy Value Units
SCF Done: -1467.86020564 Eh

Energy Value Units
HF -1467.8602056 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1598 2.7422 3.4404 5.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6161 -181.1458 -181.1674 5.0189 2.7608 -7.4412

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