GENERAL INFO

Title: /14 14_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474200
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN4O
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: -747.107731413 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2488 0.6634 0.1858 10.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5765 -105.4168 -97.3514 12.6070 -1.7989 3.3694

JOB |

Energies

Energy Value Units
SCF Done: -747.107731413 Eh
Zero-point correction 0.271215 Eh
Thermal correction to Energy 0.288320 Eh
Thermal correction to Enthalpy 0.289264 Eh
Thermal correction to Gibbs Free Energy 0.222557 Eh
Sum of electronic and zero-point Energies -746.836516 Eh
Sum of electronic and thermal Energies -746.819411 Eh
Sum of electronic and thermal Enthalpies -746.818467 Eh
Sum of electronic and thermal Free Energies -746.885174 Eh

Spin

S^2

S**2 before annihilation = 0.7790

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2488 0.6634 0.1858 10.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5765 -105.4168 -97.3514 12.6070 -1.7989 3.3694

JOB |

Energies

Energy Value Units
SCF Done: -747.923312047 Eh

Energy Value Units
HF -747.923312 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5658 0.6734 0.1609 10.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0053 -106.2646 -97.6031 13.0240 -1.8726 3.4330

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