GENERAL INFO

Title: /5 5_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475027
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: -796.069374592 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8971 3.4566 -0.5901 13.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9738 -109.3492 -108.9781 0.7508 -3.6179 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -796.069374592 Eh
Zero-point correction 0.238750 Eh
Thermal correction to Energy 0.257466 Eh
Thermal correction to Enthalpy 0.258410 Eh
Thermal correction to Gibbs Free Energy 0.189089 Eh
Sum of electronic and zero-point Energies -795.830624 Eh
Sum of electronic and thermal Energies -795.811908 Eh
Sum of electronic and thermal Enthalpies -795.810964 Eh
Sum of electronic and thermal Free Energies -795.880285 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8971 3.4566 -0.5901 13.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9738 -109.3492 -108.9781 0.7508 -3.6179 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -796.943359055 Eh

Energy Value Units
HF -796.9433591 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9598 3.4312 -0.5381 13.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4628 -110.0700 -110.3099 0.7149 -3.7468 -0.1042

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