GENERAL INFO

Title: /15 15_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474224
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16B2N5
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: -637.203472591 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1785 -3.7996 0.0465 6.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6205 -95.4081 -87.9271 -2.9670 -1.3249 -4.8455

JOB |

Energies

Energy Value Units
SCF Done: -637.203472591 Eh
Zero-point correction 0.252201 Eh
Thermal correction to Energy 0.268008 Eh
Thermal correction to Enthalpy 0.268952 Eh
Thermal correction to Gibbs Free Energy 0.206346 Eh
Sum of electronic and zero-point Energies -636.951272 Eh
Sum of electronic and thermal Energies -636.935465 Eh
Sum of electronic and thermal Enthalpies -636.934520 Eh
Sum of electronic and thermal Free Energies -636.997127 Eh

Spin

S^2

S**2 before annihilation = 0.7604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1785 -3.7996 0.0465 6.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6205 -95.4081 -87.9271 -2.9670 -1.3249 -4.8455

JOB |

Energies

Energy Value Units
SCF Done: -637.896265952 Eh

Energy Value Units
HF -637.896266 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0030 -3.6375 0.0827 6.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5208 -95.9925 -88.9156 -3.6014 -1.5672 -4.8743

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