GENERAL INFO

Title: /12 12_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474158
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BN7
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: -873.396366494 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5548 1.3870 -0.0054 10.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6988 -131.4387 -121.6369 -22.5070 -0.0696 -0.0394

JOB |

Energies

Energy Value Units
SCF Done: -873.396366494 Eh
Zero-point correction 0.272352 Eh
Thermal correction to Energy 0.293075 Eh
Thermal correction to Enthalpy 0.294020 Eh
Thermal correction to Gibbs Free Energy 0.219710 Eh
Sum of electronic and zero-point Energies -873.124015 Eh
Sum of electronic and thermal Energies -873.103291 Eh
Sum of electronic and thermal Enthalpies -873.102347 Eh
Sum of electronic and thermal Free Energies -873.176656 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5548 1.3870 -0.0054 10.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6988 -131.4387 -121.6369 -22.5070 -0.0696 -0.0394

JOB |

Energies

Energy Value Units
SCF Done: -874.351790847 Eh

Energy Value Units
HF -874.3517908 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6054 1.3680 -0.0058 10.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3621 -133.2581 -123.1194 -22.5839 -0.0687 -0.0408

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