GENERAL INFO

Title: /25 25_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474441
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BN2
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: -601.786272681 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2814 0.6660 0.0212 2.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2640 -101.9107 -84.2186 -2.7778 -0.1629 -2.2936

JOB |

Energies

Energy Value Units
SCF Done: -601.786272681 Eh
Zero-point correction 0.281886 Eh
Thermal correction to Energy 0.298263 Eh
Thermal correction to Enthalpy 0.299207 Eh
Thermal correction to Gibbs Free Energy 0.234873 Eh
Sum of electronic and zero-point Energies -601.504387 Eh
Sum of electronic and thermal Energies -601.488010 Eh
Sum of electronic and thermal Enthalpies -601.487066 Eh
Sum of electronic and thermal Free Energies -601.551399 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2814 0.6660 0.0212 2.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2641 -101.9107 -84.2186 -2.7778 -0.1629 -2.2936

JOB |

Energies

Energy Value Units
SCF Done: -602.432135456 Eh

Energy Value Units
HF -602.4321355 Eh

Spin

S^2

S**2 before annihilation = 0.7905

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1972 0.6616 0.0228 2.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3053 -102.7837 -84.6433 -2.7957 -0.1785 -2.3888

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