GENERAL INFO

Title: /8 8_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475724
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H16BN6
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: -895.437911766 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9757 -1.3559 -1.2026 10.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2956 -120.4210 -123.5062 10.5941 5.7700 4.8069

JOB |

Energies

Energy Value Units
SCF Done: -895.437911766 Eh
Zero-point correction 0.289601 Eh
Thermal correction to Energy 0.311028 Eh
Thermal correction to Enthalpy 0.311972 Eh
Thermal correction to Gibbs Free Energy 0.235481 Eh
Sum of electronic and zero-point Energies -895.148311 Eh
Sum of electronic and thermal Energies -895.126884 Eh
Sum of electronic and thermal Enthalpies -895.125940 Eh
Sum of electronic and thermal Free Energies -895.202431 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9757 -1.3559 -1.2026 10.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2957 -120.4211 -123.5063 10.5941 5.7700 4.8069

JOB |

Energies

Energy Value Units
SCF Done: -896.413019020 Eh

Energy Value Units
HF -896.413019 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0825 -1.4001 -1.2087 10.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2351 -121.4817 -124.4514 10.8004 5.9467 4.8526

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