GENERAL INFO

Title: /79 79_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475701
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H26BN4
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: -716.092662368 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5058 1.8896 0.5148 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2037 -106.6573 -103.2113 -2.0927 -2.8137 -3.9520

JOB |

Energies

Energy Value Units
SCF Done: -716.092662368 Eh
Zero-point correction 0.383452 Eh
Thermal correction to Energy 0.404973 Eh
Thermal correction to Enthalpy 0.405918 Eh
Thermal correction to Gibbs Free Energy 0.331661 Eh
Sum of electronic and zero-point Energies -715.709210 Eh
Sum of electronic and thermal Energies -715.687689 Eh
Sum of electronic and thermal Enthalpies -715.686745 Eh
Sum of electronic and thermal Free Energies -715.761001 Eh

Spin

S^2

S**2 before annihilation = 0.7798

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5058 1.8896 0.5148 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2037 -106.6573 -103.2113 -2.0927 -2.8137 -3.9520

JOB |

Energies

Energy Value Units
SCF Done: -716.866591648 Eh

Energy Value Units
HF -716.8665916 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4458 1.8177 0.4849 2.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1264 -107.4888 -104.5675 -1.9762 -2.8973 -4.0136

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