GENERAL INFO

Title: /103 103_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476251
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H41BF6N3
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: -1954.02934300 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9715 9.4351 0.7318 9.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0162 -215.8776 -228.1610 12.5785 -9.3843 -1.5330

JOB |

Energies

Energy Value Units
SCF Done: -1954.02934300 Eh
Zero-point correction 0.672000 Eh
Thermal correction to Energy 0.713440 Eh
Thermal correction to Enthalpy 0.714384 Eh
Thermal correction to Gibbs Free Energy 0.596502 Eh
Sum of electronic and zero-point Energies -1953.357343 Eh
Sum of electronic and thermal Energies -1953.315903 Eh
Sum of electronic and thermal Enthalpies -1953.314959 Eh
Sum of electronic and thermal Free Energies -1953.432841 Eh

Spin

S^2

S**2 before annihilation = 0.7629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9715 9.4351 0.7318 9.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0162 -215.8775 -228.1610 12.5785 -9.3843 -1.5330

JOB |

Energies

Energy Value Units
SCF Done: -1956.19365925 Eh

Energy Value Units
HF -1956.1936592 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8895 9.4237 0.6914 9.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.3271 -217.8258 -230.0375 12.4360 -9.2961 -1.5539

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