GENERAL INFO

Title: /119 119_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476596
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BN3P
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: -770.548239163 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0519 -4.2322 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5645 -74.7575 -89.5696 0.0014 0.0016 0.6598

JOB |

Energies

Energy Value Units
SCF Done: -770.548239163 Eh
Zero-point correction 0.271932 Eh
Thermal correction to Energy 0.288361 Eh
Thermal correction to Enthalpy 0.289306 Eh
Thermal correction to Gibbs Free Energy 0.229187 Eh
Sum of electronic and zero-point Energies -770.276307 Eh
Sum of electronic and thermal Energies -770.259878 Eh
Sum of electronic and thermal Enthalpies -770.258934 Eh
Sum of electronic and thermal Free Energies -770.319052 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0519 -4.2322 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5645 -74.7575 -89.5696 0.0014 0.0016 0.6598

JOB |

Energies

Energy Value Units
SCF Done: -771.150583932 Eh

Energy Value Units
HF -771.1505839 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0276 -4.1275 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2491 -75.5660 -89.7836 0.0012 0.0015 0.5308

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