GENERAL INFO

Title: /29 29_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474524
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN4
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: -673.166860826 Eh

Spin

S^2

S**2 before annihilation = 0.7909

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2647 -0.1910 -0.0003 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6419 -103.8991 -95.2471 -5.3439 0.0006 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -673.166860826 Eh
Zero-point correction 0.287837 Eh
Thermal correction to Energy 0.304836 Eh
Thermal correction to Enthalpy 0.305780 Eh
Thermal correction to Gibbs Free Energy 0.240001 Eh
Sum of electronic and zero-point Energies -672.879024 Eh
Sum of electronic and thermal Energies -672.862025 Eh
Sum of electronic and thermal Enthalpies -672.861081 Eh
Sum of electronic and thermal Free Energies -672.926859 Eh

Spin

S^2

S**2 before annihilation = 0.7909

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2647 -0.1910 -0.0003 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6420 -103.8991 -95.2471 -5.3439 0.0006 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -673.893283033 Eh

Energy Value Units
HF -673.893283 Eh

Spin

S^2

S**2 before annihilation = 0.7889

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4492 -0.2534 -0.0003 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0037 -104.5113 -95.6996 -5.8719 0.0004 -0.0059

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