GENERAL INFO

Title: /44 44_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474878
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN4
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: -673.135581449 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7772 -1.6712 4.1325 6.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8070 -84.4307 -98.9275 -3.1916 -9.8900 -1.5637

JOB |

Energies

Energy Value Units
SCF Done: -673.135581449 Eh
Zero-point correction 0.287050 Eh
Thermal correction to Energy 0.304364 Eh
Thermal correction to Enthalpy 0.305309 Eh
Thermal correction to Gibbs Free Energy 0.239140 Eh
Sum of electronic and zero-point Energies -672.848532 Eh
Sum of electronic and thermal Energies -672.831217 Eh
Sum of electronic and thermal Enthalpies -672.830273 Eh
Sum of electronic and thermal Free Energies -672.896442 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7772 -1.6712 4.1325 6.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8070 -84.4307 -98.9275 -3.1916 -9.8900 -1.5637

JOB |

Energies

Energy Value Units
SCF Done: -673.863564324 Eh

Energy Value Units
HF -673.8635643 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6994 -1.5889 4.0704 6.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0155 -85.1676 -99.6735 -3.3355 -9.9864 -1.8206

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