GENERAL INFO

Title: /15 15_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474223
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16B2N5
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: -637.207578939 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 5.8435 1.5963 6.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8347 -79.4246 -91.1756 8.0732 -0.2469 1.3759

JOB |

Energies

Energy Value Units
SCF Done: -637.207578939 Eh
Zero-point correction 0.253079 Eh
Thermal correction to Energy 0.269829 Eh
Thermal correction to Enthalpy 0.270773 Eh
Thermal correction to Gibbs Free Energy 0.205461 Eh
Sum of electronic and zero-point Energies -636.954500 Eh
Sum of electronic and thermal Energies -636.937750 Eh
Sum of electronic and thermal Enthalpies -636.936806 Eh
Sum of electronic and thermal Free Energies -637.002118 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 5.8435 1.5963 6.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8347 -79.4246 -91.1756 8.0732 -0.2469 1.3759

JOB |

Energies

Energy Value Units
SCF Done: -637.899736063 Eh

Energy Value Units
HF -637.8997361 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 5.5451 1.5811 5.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6499 -79.7804 -92.0228 8.0202 -0.2515 1.1971

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