GENERAL INFO

Title: /10 10_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474092
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: -659.251867076 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3538 -3.7796 -1.0289 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5057 -99.9851 -95.5182 -6.8405 0.1251 2.5640

JOB |

Energies

Energy Value Units
SCF Done: -659.251867076 Eh
Zero-point correction 0.270146 Eh
Thermal correction to Energy 0.287458 Eh
Thermal correction to Enthalpy 0.288402 Eh
Thermal correction to Gibbs Free Energy 0.222171 Eh
Sum of electronic and zero-point Energies -658.981721 Eh
Sum of electronic and thermal Energies -658.964409 Eh
Sum of electronic and thermal Enthalpies -658.963465 Eh
Sum of electronic and thermal Free Energies -659.029697 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3538 -3.7796 -1.0289 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5057 -99.9851 -95.5182 -6.8405 0.1251 2.5640

JOB |

Energies

Energy Value Units
SCF Done: -659.963063190 Eh

Energy Value Units
HF -659.9630632 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2952 -3.6665 -1.0476 4.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9808 -100.2130 -96.3751 -7.3165 0.4276 2.7109

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