GENERAL INFO

Title: /79 79_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475702
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: -716.025556592 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2833 0.7247 -0.3155 5.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7311 -108.8045 -106.6854 2.7034 7.0873 -3.6491

JOB |

Energies

Energy Value Units
SCF Done: -716.025556592 Eh
Zero-point correction 0.380282 Eh
Thermal correction to Energy 0.401934 Eh
Thermal correction to Enthalpy 0.402878 Eh
Thermal correction to Gibbs Free Energy 0.328322 Eh
Sum of electronic and zero-point Energies -715.645274 Eh
Sum of electronic and thermal Energies -715.623623 Eh
Sum of electronic and thermal Enthalpies -715.622679 Eh
Sum of electronic and thermal Free Energies -715.697235 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2833 0.7247 -0.3155 5.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7311 -108.8045 -106.6854 2.7034 7.0873 -3.6491

JOB |

Energies

Energy Value Units
SCF Done: -716.800581155 Eh

Energy Value Units
HF -716.8005812 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2840 0.7138 -0.3127 5.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8297 -110.0475 -107.8870 2.9890 7.2984 -3.8713

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