GENERAL INFO

Title: /113 113_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476458
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: -520.839866615 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1876 -1.4130 -2.4751 3.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0610 -66.0259 -84.5728 -6.4255 -4.9235 3.4181

JOB |

Energies

Energy Value Units
SCF Done: -520.839866615 Eh
Zero-point correction 0.260493 Eh
Thermal correction to Energy 0.276434 Eh
Thermal correction to Enthalpy 0.277378 Eh
Thermal correction to Gibbs Free Energy 0.214994 Eh
Sum of electronic and zero-point Energies -520.579374 Eh
Sum of electronic and thermal Energies -520.563433 Eh
Sum of electronic and thermal Enthalpies -520.562488 Eh
Sum of electronic and thermal Free Energies -520.624872 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1876 -1.4130 -2.4751 3.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0610 -66.0259 -84.5728 -6.4255 -4.9235 3.4181

JOB |

Energies

Energy Value Units
SCF Done: -521.408312771 Eh

Energy Value Units
HF -521.4083128 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1301 -1.4178 -2.4291 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6225 -66.8126 -85.0864 -6.4139 -4.8981 3.5186

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