GENERAL INFO

Title: /127 127_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476776
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C6H15BN3
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: -426.265553812 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 -7.1276 1.4980 7.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7744 -71.2006 -61.1833 -14.2381 -3.6009 -2.8091

JOB |

Energies

Energy Value Units
SCF Done: -426.265553812 Eh
Zero-point correction 0.213675 Eh
Thermal correction to Energy 0.226768 Eh
Thermal correction to Enthalpy 0.227712 Eh
Thermal correction to Gibbs Free Energy 0.171483 Eh
Sum of electronic and zero-point Energies -426.051879 Eh
Sum of electronic and thermal Energies -426.038786 Eh
Sum of electronic and thermal Enthalpies -426.037842 Eh
Sum of electronic and thermal Free Energies -426.094071 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 -7.1276 1.4980 7.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7744 -71.2006 -61.1833 -14.2381 -3.6009 -2.8091

JOB |

Energies

Energy Value Units
SCF Done: -426.732401882 Eh

Energy Value Units
HF -426.7324019 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 -6.8824 1.4325 7.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4825 -71.4812 -61.9605 -14.1325 -3.6665 -2.6847

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