GENERAL INFO

Title: /70 70_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475527
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3
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: -504.827207854 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9167 2.2826 -1.2454 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3539 -73.6971 -76.7828 2.6074 -4.1510 5.7165

JOB |

Energies

Energy Value Units
SCF Done: -504.827207854 Eh
Zero-point correction 0.270377 Eh
Thermal correction to Energy 0.286671 Eh
Thermal correction to Enthalpy 0.287616 Eh
Thermal correction to Gibbs Free Energy 0.223960 Eh
Sum of electronic and zero-point Energies -504.556830 Eh
Sum of electronic and thermal Energies -504.540537 Eh
Sum of electronic and thermal Enthalpies -504.539592 Eh
Sum of electronic and thermal Free Energies -504.603247 Eh

Spin

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9167 2.2826 -1.2454 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3539 -73.6971 -76.7828 2.6074 -4.1510 5.7165

JOB |

Energies

Energy Value Units
SCF Done: -505.376176838 Eh

Energy Value Units
HF -505.3761768 Eh

Spin

S^2

S**2 before annihilation = 0.7777

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9223 2.2011 -1.2632 2.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6367 -74.3888 -77.2502 2.5777 -4.2603 5.4792

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