GENERAL INFO

Title: /26 26_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477231
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H15BN5
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: -611.833773885 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8460 -0.8409 0.0000 6.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0669 -93.1998 -80.5622 9.2508 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -611.833773885 Eh
Zero-point correction 0.243774 Eh
Thermal correction to Energy 0.258962 Eh
Thermal correction to Enthalpy 0.259906 Eh
Thermal correction to Gibbs Free Energy 0.197582 Eh
Sum of electronic and zero-point Energies -611.590000 Eh
Sum of electronic and thermal Energies -611.574812 Eh
Sum of electronic and thermal Enthalpies -611.573867 Eh
Sum of electronic and thermal Free Energies -611.636192 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8460 -0.8409 0.0000 6.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0669 -93.1998 -80.5622 9.2508 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -612.501659010 Eh

Energy Value Units
HF -612.501659 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7597 -0.8068 0.0000 6.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9370 -94.0054 -81.7307 9.3861 0.0004 -0.0004

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