GENERAL INFO

Title: /77 77_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475660
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H35B3N7
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: -1163.72673897 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1164 -1.1737 1.0868 2.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1368 -156.0071 -175.1214 -2.4457 -9.3906 -4.3433

JOB |

Energies

Energy Value Units
SCF Done: -1163.72673897 Eh
Zero-point correction 0.540450 Eh
Thermal correction to Energy 0.571047 Eh
Thermal correction to Enthalpy 0.571991 Eh
Thermal correction to Gibbs Free Energy 0.479189 Eh
Sum of electronic and zero-point Energies -1163.186289 Eh
Sum of electronic and thermal Energies -1163.155692 Eh
Sum of electronic and thermal Enthalpies -1163.154748 Eh
Sum of electronic and thermal Free Energies -1163.247550 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1164 -1.1737 1.0868 2.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1367 -156.0070 -175.1213 -2.4457 -9.3906 -4.3433

JOB |

Energies

Energy Value Units
SCF Done: -1164.96848916 Eh

Energy Value Units
HF -1164.9684892 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2013 -1.1218 1.2058 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3307 -157.1761 -176.3753 -2.6724 -10.0518 -4.5640

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