GENERAL INFO

Title: /5 5_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475026
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H13BN7
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: -796.114860348 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6244 -3.8449 0.0444 15.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7762 -103.4516 -109.7175 12.8753 -0.1513 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -796.114860348 Eh
Zero-point correction 0.241689 Eh
Thermal correction to Energy 0.260446 Eh
Thermal correction to Enthalpy 0.261390 Eh
Thermal correction to Gibbs Free Energy 0.188430 Eh
Sum of electronic and zero-point Energies -795.873171 Eh
Sum of electronic and thermal Energies -795.854414 Eh
Sum of electronic and thermal Enthalpies -795.853470 Eh
Sum of electronic and thermal Free Energies -795.926430 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6244 -3.8449 0.0444 15.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7762 -103.4516 -109.7175 12.8753 -0.1513 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -796.989463546 Eh

Energy Value Units
HF -796.9894635 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8881 -3.8574 0.0452 15.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6829 -103.7651 -111.2552 12.8776 -0.1501 -0.1877

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