GENERAL INFO

Title: /101 101_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476209
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BCl2N3
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: -1423.69943853 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1215 -1.5783 2.4350 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4262 -98.9786 -108.8191 -8.4321 4.3599 13.4116

JOB |

Energies

Energy Value Units
SCF Done: -1423.69943853 Eh
Zero-point correction 0.250775 Eh
Thermal correction to Energy 0.269423 Eh
Thermal correction to Enthalpy 0.270367 Eh
Thermal correction to Gibbs Free Energy 0.202147 Eh
Sum of electronic and zero-point Energies -1423.448664 Eh
Sum of electronic and thermal Energies -1423.430016 Eh
Sum of electronic and thermal Enthalpies -1423.429071 Eh
Sum of electronic and thermal Free Energies -1423.497291 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1215 -1.5783 2.4350 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4263 -98.9786 -108.8191 -8.4321 4.3599 13.4116

JOB |

Energies

Energy Value Units
SCF Done: -1424.56222912 Eh

Energy Value Units
HF -1424.5622291 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9194 -1.4906 2.3287 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0905 -99.7864 -109.4100 -8.3697 4.2596 13.3208

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