GENERAL INFO

Title: /38 38_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474744
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN4
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: -789.680540811 Eh

Spin

S^2

S**2 before annihilation = 0.7637

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5060 -1.7256 -3.6202 5.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8349 -113.4044 -128.3418 6.5853 1.4723 -1.8416

JOB |

Energies

Energy Value Units
SCF Done: -789.680540812 Eh
Zero-point correction 0.345516 Eh
Thermal correction to Energy 0.364053 Eh
Thermal correction to Enthalpy 0.364997 Eh
Thermal correction to Gibbs Free Energy 0.297169 Eh
Sum of electronic and zero-point Energies -789.335025 Eh
Sum of electronic and thermal Energies -789.316488 Eh
Sum of electronic and thermal Enthalpies -789.315544 Eh
Sum of electronic and thermal Free Energies -789.383372 Eh

Spin

S^2

S**2 before annihilation = 0.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5060 -1.7256 -3.6202 5.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8349 -113.4045 -128.3418 6.5853 1.4723 -1.8416

JOB |

Energies

Energy Value Units
SCF Done: -790.525704135 Eh

Energy Value Units
HF -790.5257041 Eh

Spin

S^2

S**2 before annihilation = 0.7637

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5394 -1.8561 -3.5200 5.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9792 -114.1496 -128.9016 6.8688 1.5117 -1.6223

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