GENERAL INFO

Title: /56 56_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477240
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BNP
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: -1004.90202066 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4511 3.7696 0.3372 4.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3234 -117.9284 -113.1328 -5.0191 0.4182 -2.7520

JOB |

Energies

Energy Value Units
SCF Done: -1004.90202066 Eh
Zero-point correction 0.330387 Eh
Thermal correction to Energy 0.349767 Eh
Thermal correction to Enthalpy 0.350711 Eh
Thermal correction to Gibbs Free Energy 0.279833 Eh
Sum of electronic and zero-point Energies -1004.571634 Eh
Sum of electronic and thermal Energies -1004.552254 Eh
Sum of electronic and thermal Enthalpies -1004.551309 Eh
Sum of electronic and thermal Free Energies -1004.622187 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4511 3.7696 0.3372 4.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3234 -117.9284 -113.1328 -5.0191 0.4182 -2.7520

JOB |

Energies

Energy Value Units
SCF Done: -1005.73131689 Eh

Energy Value Units
HF -1005.7313169 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4013 3.6986 0.3477 4.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8224 -118.2756 -113.8322 -4.8870 0.6231 -2.7230

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