GENERAL INFO

Title: /34 34_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474654
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H11BN
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: -466.780649812 Eh

Spin

S^2

S**2 before annihilation = 0.7879

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 0.0000 -0.0004 1.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4869 -64.3988 -75.9262 -0.0002 0.0015 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -466.780649812 Eh
Zero-point correction 0.189482 Eh
Thermal correction to Energy 0.199536 Eh
Thermal correction to Enthalpy 0.200481 Eh
Thermal correction to Gibbs Free Energy 0.152494 Eh
Sum of electronic and zero-point Energies -466.591168 Eh
Sum of electronic and thermal Energies -466.581113 Eh
Sum of electronic and thermal Enthalpies -466.580169 Eh
Sum of electronic and thermal Free Energies -466.628156 Eh

Spin

S^2

S**2 before annihilation = 0.7879

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 0.0000 -0.0004 1.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4869 -64.3988 -75.9262 -0.0002 0.0015 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -467.275573916 Eh

Energy Value Units
HF -467.2755739 Eh

Spin

S^2

S**2 before annihilation = 0.7862

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 0.0000 -0.0004 1.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5114 -64.5810 -76.6856 -0.0002 0.0012 -0.0039

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