GENERAL INFO

Title: /76 76_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476185
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H39BN3
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: -897.569966700 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0046 -2.1544 -0.9060 3.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0576 -146.3134 -138.3524 5.4565 -5.5965 7.8141

JOB |

Energies

Energy Value Units
SCF Done: -897.569966700 Eh
Zero-point correction 0.558617 Eh
Thermal correction to Energy 0.587228 Eh
Thermal correction to Enthalpy 0.588172 Eh
Thermal correction to Gibbs Free Energy 0.499905 Eh
Sum of electronic and zero-point Energies -897.011350 Eh
Sum of electronic and thermal Energies -896.982739 Eh
Sum of electronic and thermal Enthalpies -896.981795 Eh
Sum of electronic and thermal Free Energies -897.070062 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0046 -2.1544 -0.9060 3.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0576 -146.3134 -138.3524 5.4565 -5.5965 7.8141

JOB |

Energies

Energy Value Units
SCF Done: -898.534476361 Eh

Energy Value Units
HF -898.5344764 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9566 -2.1559 -0.9365 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5090 -147.5959 -139.4214 5.3489 -5.7878 7.7423

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