GENERAL INFO

Title: /59 59_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475244
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3
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: -504.782530403 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1158 -0.0000 -5.2222 5.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1965 -63.9091 -86.3359 0.0003 -3.4589 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -504.782530403 Eh
Zero-point correction 0.266889 Eh
Thermal correction to Energy 0.281640 Eh
Thermal correction to Enthalpy 0.282584 Eh
Thermal correction to Gibbs Free Energy 0.224552 Eh
Sum of electronic and zero-point Energies -504.515641 Eh
Sum of electronic and thermal Energies -504.500890 Eh
Sum of electronic and thermal Enthalpies -504.499946 Eh
Sum of electronic and thermal Free Energies -504.557978 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1158 -0.0000 -5.2222 5.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1965 -63.9091 -86.3359 0.0003 -3.4589 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -505.328948041 Eh

Energy Value Units
HF -505.328948 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1311 -0.0001 -5.0753 5.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1064 -64.7707 -86.8665 0.0003 -3.4670 -0.0000

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