GENERAL INFO

Title: /47 47_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474961
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23BN3
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: -735.649586675 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2373 1.4243 -1.5122 4.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2270 -120.7953 -103.1419 -5.3596 -0.5093 0.5831

JOB |

Energies

Energy Value Units
SCF Done: -735.649586675 Eh
Zero-point correction 0.356759 Eh
Thermal correction to Energy 0.376859 Eh
Thermal correction to Enthalpy 0.377803 Eh
Thermal correction to Gibbs Free Energy 0.306135 Eh
Sum of electronic and zero-point Energies -735.292827 Eh
Sum of electronic and thermal Energies -735.272728 Eh
Sum of electronic and thermal Enthalpies -735.271784 Eh
Sum of electronic and thermal Free Energies -735.343451 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2373 1.4243 -1.5122 4.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2271 -120.7953 -103.1419 -5.3596 -0.5093 0.5831

JOB |

Energies

Energy Value Units
SCF Done: -736.438028282 Eh

Energy Value Units
HF -736.4380283 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1540 1.3547 -1.4953 4.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3600 -121.6178 -104.0252 -5.3212 -0.3900 0.7088

Report data Creative Commons License
This HTML file Creative Commons License