GENERAL INFO

Title: /114 114_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476472
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BCl3N4
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: -2168.04758384 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7666 1.4040 -3.2357 4.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5730 -143.1225 -164.8082 8.8751 -2.6849 -2.6355

JOB |

Energies

Energy Value Units
SCF Done: -2168.04758384 Eh
Zero-point correction 0.318796 Eh
Thermal correction to Energy 0.342491 Eh
Thermal correction to Enthalpy 0.343435 Eh
Thermal correction to Gibbs Free Energy 0.262490 Eh
Sum of electronic and zero-point Energies -2167.728788 Eh
Sum of electronic and thermal Energies -2167.705093 Eh
Sum of electronic and thermal Enthalpies -2167.704148 Eh
Sum of electronic and thermal Free Energies -2167.785094 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7666 1.4040 -3.2357 4.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5730 -143.1225 -164.8082 8.8751 -2.6849 -2.6355

JOB |

Energies

Energy Value Units
SCF Done: -2169.36805596 Eh

Energy Value Units
HF -2169.368056 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0510 1.3601 -3.0871 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4219 -144.0668 -165.4001 9.1514 -2.8673 -3.0121

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