GENERAL INFO

Title: /141 141_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477067
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H23BN3
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: -887.902968406 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3542 0.1206 3.7018 3.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3054 -121.8231 -138.6124 0.5543 -1.1742 -7.2655

JOB |

Energies

Energy Value Units
SCF Done: -887.902968406 Eh
Zero-point correction 0.379510 Eh
Thermal correction to Energy 0.401166 Eh
Thermal correction to Enthalpy 0.402110 Eh
Thermal correction to Gibbs Free Energy 0.325625 Eh
Sum of electronic and zero-point Energies -887.523458 Eh
Sum of electronic and thermal Energies -887.501802 Eh
Sum of electronic and thermal Enthalpies -887.500858 Eh
Sum of electronic and thermal Free Energies -887.577343 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3542 0.1206 3.7018 3.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3054 -121.8231 -138.6124 0.5544 -1.1742 -7.2655

JOB |

Energies

Energy Value Units
SCF Done: -888.845988597 Eh

Energy Value Units
HF -888.8459886 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 0.0257 3.5296 3.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6933 -122.8652 -139.5386 0.5735 -1.2226 -7.3658

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