GENERAL INFO

Title: /50 50_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475048
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H26B2N5
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: -833.698681500 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 -0.0000 -1.8652 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6596 -106.7786 -129.4714 -0.0015 -7.0354 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -833.698681500 Eh
Zero-point correction 0.394332 Eh
Thermal correction to Energy 0.417570 Eh
Thermal correction to Enthalpy 0.418514 Eh
Thermal correction to Gibbs Free Energy 0.340177 Eh
Sum of electronic and zero-point Energies -833.304350 Eh
Sum of electronic and thermal Energies -833.281111 Eh
Sum of electronic and thermal Enthalpies -833.280167 Eh
Sum of electronic and thermal Free Energies -833.358504 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 -0.0000 -1.8652 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6596 -106.7786 -129.4714 -0.0015 -7.0354 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -834.592049321 Eh

Energy Value Units
HF -834.5920493 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0183 -0.0001 -1.8234 1.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2988 -107.4607 -130.1318 -0.0020 -7.1127 0.0010

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