GENERAL INFO

Title: /93 93_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476041
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H26BNP
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: -1235.72401799 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3501 -0.2595 4.4212 4.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2272 -140.5516 -155.7983 2.4121 -2.7806 0.9004

JOB |

Energies

Energy Value Units
SCF Done: -1235.72401799 Eh
Zero-point correction 0.413846 Eh
Thermal correction to Energy 0.437957 Eh
Thermal correction to Enthalpy 0.438902 Eh
Thermal correction to Gibbs Free Energy 0.357732 Eh
Sum of electronic and zero-point Energies -1235.310172 Eh
Sum of electronic and thermal Energies -1235.286061 Eh
Sum of electronic and thermal Enthalpies -1235.285116 Eh
Sum of electronic and thermal Free Energies -1235.366286 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3501 -0.2595 4.4212 4.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2271 -140.5516 -155.7983 2.4121 -2.7806 0.9004

JOB |

Energies

Energy Value Units
SCF Done: -1236.79486387 Eh

Energy Value Units
HF -1236.7948639 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3149 -0.2470 4.2981 4.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9512 -141.2509 -156.0655 2.3717 -2.6996 0.8755

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