GENERAL INFO

Title: /130 130_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476842
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BNP
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: -661.156112552 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.0610 2.5540 4.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0486 -76.0866 -69.2408 6.7712 -0.3031 -3.3623

JOB |

Energies

Energy Value Units
SCF Done: -661.156112552 Eh
Zero-point correction 0.252566 Eh
Thermal correction to Energy 0.268963 Eh
Thermal correction to Enthalpy 0.269907 Eh
Thermal correction to Gibbs Free Energy 0.208144 Eh
Sum of electronic and zero-point Energies -660.903547 Eh
Sum of electronic and thermal Energies -660.887150 Eh
Sum of electronic and thermal Enthalpies -660.886206 Eh
Sum of electronic and thermal Free Energies -660.947969 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.0610 2.5540 4.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0486 -76.0866 -69.2408 6.7712 -0.3031 -3.3623

JOB |

Energies

Energy Value Units
SCF Done: -661.633129410 Eh

Energy Value Units
HF -661.6331294 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 3.9549 2.5145 4.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7357 -76.3284 -69.8515 6.7941 -0.3806 -3.2252

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