GENERAL INFO

Title: /84 84_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475820
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H16BN4
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: -519.712760883 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6131 0.0003 0.0010 1.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5257 -67.6659 -74.9521 -0.0017 0.0006 -4.0249

JOB |

Energies

Energy Value Units
SCF Done: -519.712760883 Eh
Zero-point correction 0.243057 Eh
Thermal correction to Energy 0.257546 Eh
Thermal correction to Enthalpy 0.258490 Eh
Thermal correction to Gibbs Free Energy 0.201909 Eh
Sum of electronic and zero-point Energies -519.469704 Eh
Sum of electronic and thermal Energies -519.455215 Eh
Sum of electronic and thermal Enthalpies -519.454271 Eh
Sum of electronic and thermal Free Energies -519.510852 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6131 0.0003 0.0010 1.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5257 -67.6659 -74.9521 -0.0017 0.0006 -4.0249

JOB |

Energies

Energy Value Units
SCF Done: -520.276003136 Eh

Energy Value Units
HF -520.2760031 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5750 0.0004 0.0009 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6450 -68.7358 -75.6877 -0.0019 0.0004 -4.1856

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