GENERAL INFO

Title: /13 13_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474178
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H13BF6N5
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: -1285.24295971 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9545 -1.9439 -0.8693 12.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0666 -128.2984 -126.3661 -13.7311 -5.8347 -3.3789

JOB |

Energies

Energy Value Units
SCF Done: -1285.24295971 Eh
Zero-point correction 0.254650 Eh
Thermal correction to Energy 0.276156 Eh
Thermal correction to Enthalpy 0.277101 Eh
Thermal correction to Gibbs Free Energy 0.199660 Eh
Sum of electronic and zero-point Energies -1284.988309 Eh
Sum of electronic and thermal Energies -1284.966803 Eh
Sum of electronic and thermal Enthalpies -1284.965859 Eh
Sum of electronic and thermal Free Energies -1285.043300 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9545 -1.9439 -0.8693 12.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0666 -128.2984 -126.3662 -13.7311 -5.8347 -3.3789

JOB |

Energies

Energy Value Units
SCF Done: -1286.71519000 Eh

Energy Value Units
HF -1286.71519 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9471 -1.8543 -0.8418 12.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4607 -129.1233 -127.5491 -13.8593 -5.9060 -3.1290

Report data Creative Commons License
This HTML file Creative Commons License