GENERAL INFO

Title: /8 8_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475723
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: -895.514822836 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0499 -1.3604 -0.4255 14.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0196 -123.1647 -131.7964 -13.4436 -3.1859 0.1788

JOB |

Energies

Energy Value Units
SCF Done: -895.514822836 Eh
Zero-point correction 0.293008 Eh
Thermal correction to Energy 0.314105 Eh
Thermal correction to Enthalpy 0.315050 Eh
Thermal correction to Gibbs Free Energy 0.238379 Eh
Sum of electronic and zero-point Energies -895.221815 Eh
Sum of electronic and thermal Energies -895.200717 Eh
Sum of electronic and thermal Enthalpies -895.199773 Eh
Sum of electronic and thermal Free Energies -895.276444 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0499 -1.3604 -0.4255 14.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0196 -123.1647 -131.7965 -13.4436 -3.1859 0.1788

JOB |

Energies

Energy Value Units
SCF Done: -896.488940618 Eh

Energy Value Units
HF -896.4889406 Eh

Spin

S^2

S**2 before annihilation = 0.7750

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3965 -1.4017 -0.4114 14.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9936 -123.8903 -132.9955 -13.5771 -3.2006 0.3765

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