GENERAL INFO

Title: /133 133_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476902
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H26BN2
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: -1177.67306865 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -4.0665 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1011 -160.2041 -185.7173 0.2764 0.0014 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1177.67306865 Eh
Zero-point correction 0.467782 Eh
Thermal correction to Energy 0.492286 Eh
Thermal correction to Enthalpy 0.493230 Eh
Thermal correction to Gibbs Free Energy 0.411781 Eh
Sum of electronic and zero-point Energies -1177.205286 Eh
Sum of electronic and thermal Energies -1177.180782 Eh
Sum of electronic and thermal Enthalpies -1177.179838 Eh
Sum of electronic and thermal Free Energies -1177.261287 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -4.0665 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1013 -160.2041 -185.7173 0.2763 0.0014 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1178.90778974 Eh

Energy Value Units
HF -1178.9077897 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -3.9571 3.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4855 -160.8112 -186.3374 0.2122 0.0013 -0.0032

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