GENERAL INFO

Title: /27 27_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474484
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H19BN5
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: -918.749101543 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3477 -2.2577 -1.2660 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3030 -112.8717 -132.8034 -11.3255 -0.4353 5.6367

JOB |

Energies

Energy Value Units
SCF Done: -918.749101543 Eh
Zero-point correction 0.333634 Eh
Thermal correction to Energy 0.352988 Eh
Thermal correction to Enthalpy 0.353932 Eh
Thermal correction to Gibbs Free Energy 0.283521 Eh
Sum of electronic and zero-point Energies -918.415468 Eh
Sum of electronic and thermal Energies -918.396114 Eh
Sum of electronic and thermal Enthalpies -918.395170 Eh
Sum of electronic and thermal Free Energies -918.465580 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3477 -2.2577 -1.2660 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3030 -112.8717 -132.8034 -11.3255 -0.4352 5.6367

JOB |

Energies

Energy Value Units
SCF Done: -919.730230767 Eh

Energy Value Units
HF -919.7302308 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3142 -2.1350 -1.2850 3.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0796 -113.4262 -134.0709 -11.3904 -0.0902 5.6477

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