GENERAL INFO

Title: /89 89_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475920
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H26BN2
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: -492.401684139 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2198 -4.2392 0.1446 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0490 -95.7250 -79.0439 -7.6948 3.3688 4.0279

JOB |

Energies

Energy Value Units
SCF Done: -492.401684139 Eh
Zero-point correction 0.351154 Eh
Thermal correction to Energy 0.368717 Eh
Thermal correction to Enthalpy 0.369661 Eh
Thermal correction to Gibbs Free Energy 0.305774 Eh
Sum of electronic and zero-point Energies -492.050530 Eh
Sum of electronic and thermal Energies -492.032967 Eh
Sum of electronic and thermal Enthalpies -492.032023 Eh
Sum of electronic and thermal Free Energies -492.095910 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2198 -4.2392 0.1446 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0490 -95.7249 -79.0439 -7.6948 3.3688 4.0279

JOB |

Energies

Energy Value Units
SCF Done: -492.939162648 Eh

Energy Value Units
HF -492.9391626 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2015 -4.0638 0.1161 4.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0892 -96.1327 -79.9033 -7.6608 3.4482 4.0486

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