GENERAL INFO

Title: /50 50_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475049
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: -833.710229014 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2144 -0.2996 1.2789 1.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6673 -119.7263 -134.5625 0.2814 0.7876 -8.5451

JOB |

Energies

Energy Value Units
SCF Done: -833.710229014 Eh
Zero-point correction 0.395494 Eh
Thermal correction to Energy 0.418464 Eh
Thermal correction to Enthalpy 0.419408 Eh
Thermal correction to Gibbs Free Energy 0.342103 Eh
Sum of electronic and zero-point Energies -833.314735 Eh
Sum of electronic and thermal Energies -833.291765 Eh
Sum of electronic and thermal Enthalpies -833.290821 Eh
Sum of electronic and thermal Free Energies -833.368126 Eh

Spin

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2144 -0.2996 1.2789 1.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6673 -119.7263 -134.5625 0.2814 0.7876 -8.5451

JOB |

Energies

Energy Value Units
SCF Done: -834.602990717 Eh

Energy Value Units
HF -834.6029907 Eh

Spin

S^2

S**2 before annihilation = 0.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1957 -0.2228 1.2248 1.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1115 -120.8664 -135.1819 0.3120 0.8316 -8.4208

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