GENERAL INFO

Title: /109 109_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476380
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H30BN4O
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: -1060.04312653 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 0.2802 -2.1411 2.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1314 -149.2468 -160.8421 2.5793 -1.0848 -3.2606

JOB |

Energies

Energy Value Units
SCF Done: -1060.04312653 Eh
Zero-point correction 0.476801 Eh
Thermal correction to Energy 0.502077 Eh
Thermal correction to Enthalpy 0.503022 Eh
Thermal correction to Gibbs Free Energy 0.420887 Eh
Sum of electronic and zero-point Energies -1059.566325 Eh
Sum of electronic and thermal Energies -1059.541049 Eh
Sum of electronic and thermal Enthalpies -1059.540105 Eh
Sum of electronic and thermal Free Energies -1059.622239 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 0.2802 -2.1411 2.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1314 -149.2468 -160.8421 2.5793 -1.0848 -3.2606

JOB |

Energies

Energy Value Units
SCF Done: -1061.17970311 Eh

Energy Value Units
HF -1061.1797031 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3543 0.1397 -2.0757 2.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7583 -149.9545 -161.7249 2.8033 -0.9400 -3.0675

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