GENERAL INFO

Title: /55 55_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475142
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H39BN3
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: -1125.98016175 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2379 -3.3897 -2.6821 4.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8240 -166.7386 -180.0930 1.7752 -2.5704 2.0512

JOB |

Energies

Energy Value Units
SCF Done: -1125.98016175 Eh
Zero-point correction 0.598182 Eh
Thermal correction to Energy 0.626206 Eh
Thermal correction to Enthalpy 0.627150 Eh
Thermal correction to Gibbs Free Energy 0.535785 Eh
Sum of electronic and zero-point Energies -1125.381979 Eh
Sum of electronic and thermal Energies -1125.353956 Eh
Sum of electronic and thermal Enthalpies -1125.353011 Eh
Sum of electronic and thermal Free Energies -1125.444377 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2379 -3.3897 -2.6820 4.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8240 -166.7386 -180.0929 1.7752 -2.5703 2.0512

JOB |

Energies

Energy Value Units
SCF Done: -1127.17147088 Eh

Energy Value Units
HF -1127.1714709 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2326 -3.4759 -2.5476 4.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0832 -168.0262 -181.0277 1.7964 -2.6562 2.1143

Report data Creative Commons License
This HTML file Creative Commons License