GENERAL INFO

Title: /85 85_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475836
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BN5
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: -613.068096240 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 1.3353 0.2196 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1921 -85.3101 -72.8444 6.1754 2.5974 -5.8420

JOB |

Energies

Energy Value Units
SCF Done: -613.068096240 Eh
Zero-point correction 0.266000 Eh
Thermal correction to Energy 0.282288 Eh
Thermal correction to Enthalpy 0.283232 Eh
Thermal correction to Gibbs Free Energy 0.219972 Eh
Sum of electronic and zero-point Energies -612.802096 Eh
Sum of electronic and thermal Energies -612.785808 Eh
Sum of electronic and thermal Enthalpies -612.784864 Eh
Sum of electronic and thermal Free Energies -612.848124 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 1.3353 0.2196 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1921 -85.3101 -72.8444 6.1754 2.5974 -5.8420

JOB |

Energies

Energy Value Units
SCF Done: -613.737804120 Eh

Energy Value Units
HF -613.7378041 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7098 1.3907 0.1984 1.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5340 -86.4024 -73.7781 6.1370 2.5400 -5.8570

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