GENERAL INFO

Title: /63 63_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475354
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H55BN3
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: -1516.29416746 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7400 -3.9230 2.0478 4.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0315 -237.0609 -235.3892 3.1937 0.4211 4.5284

JOB |

Energies

Energy Value Units
SCF Done: -1516.29416746 Eh
Zero-point correction 0.829726 Eh
Thermal correction to Energy 0.872601 Eh
Thermal correction to Enthalpy 0.873545 Eh
Thermal correction to Gibbs Free Energy 0.754766 Eh
Sum of electronic and zero-point Energies -1515.464441 Eh
Sum of electronic and thermal Energies -1515.421567 Eh
Sum of electronic and thermal Enthalpies -1515.420623 Eh
Sum of electronic and thermal Free Energies -1515.539402 Eh

Spin

S^2

S**2 before annihilation = 0.7654

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7400 -3.9230 2.0478 4.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0314 -237.0608 -235.3892 3.1938 0.4211 4.5285

JOB |

Energies

Energy Value Units
SCF Done: -1517.90157405 Eh

Energy Value Units
HF -1517.9015741 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 -3.9778 2.1512 4.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6054 -239.3102 -237.6048 3.0347 0.6647 4.9160

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