GENERAL INFO

Title: /44 44_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474879
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: -673.202904347 Eh

Spin

S^2

S**2 before annihilation = 0.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 -0.0720 -3.3026 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9416 -103.9170 -89.0316 2.8991 2.2770 0.9221

JOB |

Energies

Energy Value Units
SCF Done: -673.202904347 Eh
Zero-point correction 0.289893 Eh
Thermal correction to Energy 0.306655 Eh
Thermal correction to Enthalpy 0.307599 Eh
Thermal correction to Gibbs Free Energy 0.243127 Eh
Sum of electronic and zero-point Energies -672.913011 Eh
Sum of electronic and thermal Energies -672.896250 Eh
Sum of electronic and thermal Enthalpies -672.895306 Eh
Sum of electronic and thermal Free Energies -672.959778 Eh

Spin

S^2

S**2 before annihilation = 0.7819

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 -0.0720 -3.3026 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9416 -103.9170 -89.0316 2.8990 2.2770 0.9221

JOB |

Energies

Energy Value Units
SCF Done: -673.928952671 Eh

Energy Value Units
HF -673.9289527 Eh

Spin

S^2

S**2 before annihilation = 0.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3300 -0.1334 -3.1785 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1996 -104.9168 -89.7375 3.2260 2.0800 0.8012

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