GENERAL INFO

Title: /17 17_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474266
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H20BN4O
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: -1054.05086848 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7164 -0.0012 -1.0699 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2667 -125.7762 -156.1331 0.0010 6.0496 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1054.05086848 Eh
Zero-point correction 0.366339 Eh
Thermal correction to Energy 0.388876 Eh
Thermal correction to Enthalpy 0.389820 Eh
Thermal correction to Gibbs Free Energy 0.310852 Eh
Sum of electronic and zero-point Energies -1053.684530 Eh
Sum of electronic and thermal Energies -1053.661993 Eh
Sum of electronic and thermal Enthalpies -1053.661049 Eh
Sum of electronic and thermal Free Energies -1053.740017 Eh

Spin

S^2

S**2 before annihilation = 0.7899

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7164 -0.0012 -1.0699 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2667 -125.7762 -156.1331 0.0011 6.0496 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1055.17708179 Eh

Energy Value Units
HF -1055.1770818 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9513 -0.0012 -1.0583 5.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1068 -125.5383 -156.8277 0.0009 6.1878 -0.0118

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