GENERAL INFO

Title: /99 99_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476156
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BN3
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: -582.150001691 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0971 -2.9606 -0.8548 9.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3115 -87.1387 -82.4725 -0.9934 -0.4943 1.4003

JOB |

Energies

Energy Value Units
SCF Done: -582.150001691 Eh
Zero-point correction 0.304556 Eh
Thermal correction to Energy 0.322690 Eh
Thermal correction to Enthalpy 0.323635 Eh
Thermal correction to Gibbs Free Energy 0.256045 Eh
Sum of electronic and zero-point Energies -581.845446 Eh
Sum of electronic and thermal Energies -581.827311 Eh
Sum of electronic and thermal Enthalpies -581.826367 Eh
Sum of electronic and thermal Free Energies -581.893957 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0971 -2.9606 -0.8548 9.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3115 -87.1387 -82.4725 -0.9934 -0.4943 1.4003

JOB |

Energies

Energy Value Units
SCF Done: -582.778663597 Eh

Energy Value Units
HF -582.7786636 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9342 -2.9669 -0.8326 9.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3939 -88.0646 -83.1922 -1.0880 -0.4904 1.3302

Report data Creative Commons License
This HTML file Creative Commons License