GENERAL INFO

Title: /65 65_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475397
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H31BN3
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: -740.432319559 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7355 -2.3280 -0.2967 6.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2020 -119.7660 -107.2873 7.9845 -0.6735 -0.6727

JOB |

Energies

Energy Value Units
SCF Done: -740.432319558 Eh
Zero-point correction 0.438514 Eh
Thermal correction to Energy 0.461200 Eh
Thermal correction to Enthalpy 0.462144 Eh
Thermal correction to Gibbs Free Energy 0.386370 Eh
Sum of electronic and zero-point Energies -739.993806 Eh
Sum of electronic and thermal Energies -739.971120 Eh
Sum of electronic and thermal Enthalpies -739.970176 Eh
Sum of electronic and thermal Free Energies -740.045950 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7355 -2.3280 -0.2967 6.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2020 -119.7660 -107.2873 7.9845 -0.6735 -0.6727

JOB |

Energies

Energy Value Units
SCF Done: -741.229144997 Eh

Energy Value Units
HF -741.229145 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6134 -2.3600 -0.3102 6.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5805 -121.1388 -108.4820 8.0678 -0.7646 -0.6504

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