GENERAL INFO

Title: /123 123_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476693
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H38BN2
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: -1146.85992319 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4526 0.6135 0.5752 4.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7848 -171.4000 -188.5329 2.4801 4.1835 5.1156

JOB |

Energies

Energy Value Units
SCF Done: -1146.85992319 Eh
Zero-point correction 0.594838 Eh
Thermal correction to Energy 0.625704 Eh
Thermal correction to Enthalpy 0.626649 Eh
Thermal correction to Gibbs Free Energy 0.532643 Eh
Sum of electronic and zero-point Energies -1146.265086 Eh
Sum of electronic and thermal Energies -1146.234219 Eh
Sum of electronic and thermal Enthalpies -1146.233275 Eh
Sum of electronic and thermal Free Energies -1146.327280 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4526 0.6135 0.5752 4.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7848 -171.4000 -188.5329 2.4801 4.1835 5.1157

JOB |

Energies

Energy Value Units
SCF Done: -1148.07228324 Eh

Energy Value Units
HF -1148.0722832 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4586 0.5830 0.4996 4.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6065 -172.5955 -189.8018 2.3925 4.1801 5.0164

Report data Creative Commons License
This HTML file Creative Commons License