GENERAL INFO

Title: /73 73_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475594
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H28B2N5
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: -1139.34659864 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9226 -0.1769 -0.9517 1.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9789 -139.1635 -167.8804 9.8981 -15.8881 -10.4351

JOB |

Energies

Energy Value Units
SCF Done: -1139.34659864 Eh
Zero-point correction 0.470108 Eh
Thermal correction to Energy 0.497952 Eh
Thermal correction to Enthalpy 0.498896 Eh
Thermal correction to Gibbs Free Energy 0.407169 Eh
Sum of electronic and zero-point Energies -1138.876491 Eh
Sum of electronic and thermal Energies -1138.848647 Eh
Sum of electronic and thermal Enthalpies -1138.847703 Eh
Sum of electronic and thermal Free Energies -1138.939430 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9226 -0.1768 -0.9517 1.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9789 -139.1635 -167.8804 9.8981 -15.8881 -10.4351

JOB |

Energies

Energy Value Units
SCF Done: -1140.56434073 Eh

Energy Value Units
HF -1140.5643407 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9473 -0.1989 -0.9899 1.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9479 -140.9396 -169.6284 9.2710 -15.6903 -10.0206

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