GENERAL INFO

Title: /81 81_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475767
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: -504.856729976 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 -3.3617 -0.0000 3.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5927 -73.6946 -68.3451 4.5105 -0.0099 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -504.856729976 Eh
Zero-point correction 0.272464 Eh
Thermal correction to Energy 0.289202 Eh
Thermal correction to Enthalpy 0.290146 Eh
Thermal correction to Gibbs Free Energy 0.225954 Eh
Sum of electronic and zero-point Energies -504.584266 Eh
Sum of electronic and thermal Energies -504.567528 Eh
Sum of electronic and thermal Enthalpies -504.566584 Eh
Sum of electronic and thermal Free Energies -504.630776 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 -3.3617 -0.0000 3.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5927 -73.6946 -68.3451 4.5105 -0.0099 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -505.407371228 Eh

Energy Value Units
HF -505.4073712 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 -3.2381 -0.0001 3.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1198 -74.6706 -69.2360 4.3521 -0.0099 0.0005

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