GENERAL INFO

Title: /11 11_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474135
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BF6N4
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: -1307.28570867 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1203 -1.4295 -0.9176 11.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7413 -134.5885 -133.6121 -11.1901 -7.0560 -1.6292

JOB |

Energies

Energy Value Units
SCF Done: -1307.28570867 Eh
Zero-point correction 0.271582 Eh
Thermal correction to Energy 0.294424 Eh
Thermal correction to Enthalpy 0.295368 Eh
Thermal correction to Gibbs Free Energy 0.214140 Eh
Sum of electronic and zero-point Energies -1307.014127 Eh
Sum of electronic and thermal Energies -1306.991285 Eh
Sum of electronic and thermal Enthalpies -1306.990341 Eh
Sum of electronic and thermal Free Energies -1307.071569 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1203 -1.4295 -0.9176 11.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7413 -134.5885 -133.6121 -11.1900 -7.0560 -1.6292

JOB |

Energies

Energy Value Units
SCF Done: -1308.77729370 Eh

Energy Value Units
HF -1308.7772937 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2850 -1.3480 -0.8690 11.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6086 -135.3249 -134.4232 -11.4097 -7.1562 -1.4171

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