GENERAL INFO

Title: /50 50_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475047
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H26B2N5
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: -833.675073264 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3260 0.8679 1.9200 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9057 -117.8654 -125.8707 4.7646 4.3800 -4.0822

JOB |

Energies

Energy Value Units
SCF Done: -833.675073264 Eh
Zero-point correction 0.390639 Eh
Thermal correction to Energy 0.412867 Eh
Thermal correction to Enthalpy 0.413811 Eh
Thermal correction to Gibbs Free Energy 0.339081 Eh
Sum of electronic and zero-point Energies -833.284435 Eh
Sum of electronic and thermal Energies -833.262206 Eh
Sum of electronic and thermal Enthalpies -833.261262 Eh
Sum of electronic and thermal Free Energies -833.335993 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3260 0.8679 1.9200 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9057 -117.8654 -125.8707 4.7646 4.3800 -4.0822

JOB |

Energies

Energy Value Units
SCF Done: -834.566294794 Eh

Energy Value Units
HF -834.5662948 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4656 0.9686 1.9679 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7378 -118.7686 -126.7269 5.0547 4.4946 -4.0901

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