GENERAL INFO

Title: /B3LYP 2_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478964
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C19H8B12N11
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: -1630.55619969 Eh

Spin

S^2

S**2 before annihilation = 0.7768

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2400 -0.4227 -2.2337 11.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.3468 -343.0053 -342.9914 -1.4246 -4.8553 1.2864

JOB |

Energies

Energy Value Units
SCF Done: -1630.55619969 Eh
Zero-point correction 0.291327 Eh
Thermal correction to Energy 0.329684 Eh
Thermal correction to Enthalpy 0.330629 Eh
Thermal correction to Gibbs Free Energy 0.220499 Eh
Sum of electronic and zero-point Energies -1630.264873 Eh
Sum of electronic and thermal Energies -1630.226515 Eh
Sum of electronic and thermal Enthalpies -1630.225571 Eh
Sum of electronic and thermal Free Energies -1630.335701 Eh

Spin

S^2

S**2 before annihilation = 0.7768

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2400 -0.4227 -2.2337 11.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.3467 -343.0053 -342.9913 -1.4245 -4.8553 1.2864

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