GENERAL INFO

Title: /10 10_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474091
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17B2N4
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: -659.316556768 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3512 3.0162 0.1071 7.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2600 -106.6640 -95.4215 3.2235 -0.2606 3.5046

JOB |

Energies

Energy Value Units
SCF Done: -659.316556768 Eh
Zero-point correction 0.274032 Eh
Thermal correction to Energy 0.290760 Eh
Thermal correction to Enthalpy 0.291704 Eh
Thermal correction to Gibbs Free Energy 0.226527 Eh
Sum of electronic and zero-point Energies -659.042524 Eh
Sum of electronic and thermal Energies -659.025797 Eh
Sum of electronic and thermal Enthalpies -659.024853 Eh
Sum of electronic and thermal Free Energies -659.090030 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3512 3.0162 0.1071 7.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2600 -106.6640 -95.4215 3.2235 -0.2606 3.5046

JOB |

Energies

Energy Value Units
SCF Done: -660.027638637 Eh

Energy Value Units
HF -660.0276386 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3816 3.0036 0.0863 7.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3692 -107.5313 -95.9173 2.8743 -0.2737 3.5511

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