GENERAL INFO

Title: /128 128_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476793
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H6BN2
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: -251.959133343 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3595 -1.3489 0.0092 2.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0297 -29.7617 -39.5949 0.0559 -0.0008 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -251.959133343 Eh
Zero-point correction 0.092363 Eh
Thermal correction to Energy 0.097444 Eh
Thermal correction to Enthalpy 0.098388 Eh
Thermal correction to Gibbs Free Energy 0.063741 Eh
Sum of electronic and zero-point Energies -251.866770 Eh
Sum of electronic and thermal Energies -251.861690 Eh
Sum of electronic and thermal Enthalpies -251.860746 Eh
Sum of electronic and thermal Free Energies -251.895392 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3595 -1.3489 0.0092 2.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0297 -29.7617 -39.5949 0.0559 -0.0008 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -252.232984563 Eh

Energy Value Units
HF -252.2329846 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2989 -1.2785 0.0085 2.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0098 -29.9257 -40.0582 -0.0089 -0.0005 -0.0219

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