GENERAL INFO

Title: /90 90_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475982
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H24BN2
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: -529.281136011 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5180 0.8831 -2.8562 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0885 -86.1230 -84.9001 1.6472 5.8042 -1.4983

JOB |

Energies

Energy Value Units
SCF Done: -529.281136011 Eh
Zero-point correction 0.339494 Eh
Thermal correction to Energy 0.355657 Eh
Thermal correction to Enthalpy 0.356602 Eh
Thermal correction to Gibbs Free Energy 0.294897 Eh
Sum of electronic and zero-point Energies -528.941642 Eh
Sum of electronic and thermal Energies -528.925479 Eh
Sum of electronic and thermal Enthalpies -528.924534 Eh
Sum of electronic and thermal Free Energies -528.986239 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5180 0.8831 -2.8562 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0885 -86.1230 -84.9001 1.6472 5.8042 -1.4983

JOB |

Energies

Energy Value Units
SCF Done: -529.850873374 Eh

Energy Value Units
HF -529.8508734 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4118 0.8880 -2.6842 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0395 -86.9915 -85.3565 1.7219 5.7063 -1.5395

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