GENERAL INFO

Title: /113 113_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476459
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H18BN4
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: -520.816417815 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5829 -2.6685 -4.9114 5.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1700 -68.0780 -91.4432 -7.0481 -4.7083 0.9541

JOB |

Energies

Energy Value Units
SCF Done: -520.816417815 Eh
Zero-point correction 0.258068 Eh
Thermal correction to Energy 0.273984 Eh
Thermal correction to Enthalpy 0.274928 Eh
Thermal correction to Gibbs Free Energy 0.213513 Eh
Sum of electronic and zero-point Energies -520.558350 Eh
Sum of electronic and thermal Energies -520.542434 Eh
Sum of electronic and thermal Enthalpies -520.541490 Eh
Sum of electronic and thermal Free Energies -520.602905 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5829 -2.6685 -4.9114 5.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1700 -68.0780 -91.4432 -7.0481 -4.7083 0.9541

JOB |

Energies

Energy Value Units
SCF Done: -521.386081334 Eh

Energy Value Units
HF -521.3860813 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 -2.6198 -4.7939 5.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0279 -68.7426 -91.9842 -6.9881 -4.6514 1.1546

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