GENERAL INFO

Title: /55 55_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475140
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H39BN3
Calculation type: Geometry optimization Minimum
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: -1126.02521031 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4634 -3.8293 -0.9203 4.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4329 -169.6606 -183.3423 0.5360 -1.8716 -0.7395

JOB |

Energies

Energy Value Units
SCF Done: -1126.02521031 Eh
Zero-point correction 0.605010 Eh
Thermal correction to Energy 0.633375 Eh
Thermal correction to Enthalpy 0.634320 Eh
Thermal correction to Gibbs Free Energy 0.543926 Eh
Sum of electronic and zero-point Energies -1125.420200 Eh
Sum of electronic and thermal Energies -1125.391835 Eh
Sum of electronic and thermal Enthalpies -1125.390891 Eh
Sum of electronic and thermal Free Energies -1125.481285 Eh

Spin

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4634 -3.8293 -0.9203 4.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4329 -169.6606 -183.3423 0.5360 -1.8716 -0.7395

JOB |

Energies

Energy Value Units
SCF Done: -1127.21747690 Eh

Energy Value Units
HF -1127.2174769 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4450 -3.7710 -0.8534 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7210 -170.4412 -184.0773 0.2487 -1.9303 -0.8883

Report data Creative Commons License
This HTML file Creative Commons License