GENERAL INFO

Title: /B3LYP 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479000
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C11B12N11
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1320.67642885 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -1.3879 1.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.9946 -299.9850 -273.8490 -0.0000 -0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1320.67642885 Eh
Zero-point correction 0.155572 Eh
Thermal correction to Energy 0.186372 Eh
Thermal correction to Enthalpy 0.187316 Eh
Thermal correction to Gibbs Free Energy 0.095262 Eh
Sum of electronic and zero-point Energies -1320.520857 Eh
Sum of electronic and thermal Energies -1320.490057 Eh
Sum of electronic and thermal Enthalpies -1320.489113 Eh
Sum of electronic and thermal Free Energies -1320.581166 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -1.3879 1.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.9946 -299.9850 -273.8490 -0.0000 -0.0000 -0.0003

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