GENERAL INFO

Title: /48 48_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474983
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H39BN3
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: -1202.08813367 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 4.9550 2.2171 5.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1039 -160.6419 -181.3318 0.3083 -3.7930 -0.3095

JOB |

Energies

Energy Value Units
SCF Done: -1202.08813367 Eh
Zero-point correction 0.602149 Eh
Thermal correction to Energy 0.635005 Eh
Thermal correction to Enthalpy 0.635949 Eh
Thermal correction to Gibbs Free Energy 0.539073 Eh
Sum of electronic and zero-point Energies -1201.485984 Eh
Sum of electronic and thermal Energies -1201.453129 Eh
Sum of electronic and thermal Enthalpies -1201.452185 Eh
Sum of electronic and thermal Free Energies -1201.549061 Eh

Spin

S^2

S**2 before annihilation = 0.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 4.9550 2.2171 5.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1038 -160.6419 -181.3317 0.3083 -3.7930 -0.3095

JOB |

Energies

Energy Value Units
SCF Done: -1203.36091058 Eh

Energy Value Units
HF -1203.3609106 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1623 4.8481 2.0573 5.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6724 -162.5843 -183.0045 0.3831 -3.4731 -0.2437

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