GENERAL INFO

Title: /139 139_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477026
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BF3NP
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: -840.777732870 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7838 -1.3101 0.1540 2.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6198 -64.8163 -60.7612 -0.5081 1.1161 0.4056

JOB |

Energies

Energy Value Units
SCF Done: -840.777732870 Eh
Zero-point correction 0.146278 Eh
Thermal correction to Energy 0.158742 Eh
Thermal correction to Enthalpy 0.159686 Eh
Thermal correction to Gibbs Free Energy 0.105646 Eh
Sum of electronic and zero-point Energies -840.631455 Eh
Sum of electronic and thermal Energies -840.618991 Eh
Sum of electronic and thermal Enthalpies -840.618047 Eh
Sum of electronic and thermal Free Energies -840.672087 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7838 -1.3101 0.1540 2.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6198 -64.8163 -60.7612 -0.5081 1.1161 0.4056

JOB |

Energies

Energy Value Units
SCF Done: -841.518279057 Eh

Energy Value Units
HF -841.5182791 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9736 -1.2741 0.1090 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0991 -64.8494 -61.0503 -0.2586 1.1184 0.3596

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