GENERAL INFO

Title: /104 104_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476259
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BN4O
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: -786.341804176 Eh

Spin

S^2

S**2 before annihilation = 0.7938

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8987 -0.0005 0.0004 14.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8201 -93.9238 -107.3774 -0.0002 0.0005 -0.6902

JOB |

Energies

Energy Value Units
SCF Done: -786.341804176 Eh
Zero-point correction 0.301064 Eh
Thermal correction to Energy 0.319574 Eh
Thermal correction to Enthalpy 0.320518 Eh
Thermal correction to Gibbs Free Energy 0.252737 Eh
Sum of electronic and zero-point Energies -786.040741 Eh
Sum of electronic and thermal Energies -786.022230 Eh
Sum of electronic and thermal Enthalpies -786.021286 Eh
Sum of electronic and thermal Free Energies -786.089067 Eh

Spin

S^2

S**2 before annihilation = 0.7938

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8987 -0.0005 0.0004 14.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8201 -93.9238 -107.3774 -0.0002 0.0005 -0.6902

JOB |

Energies

Energy Value Units
SCF Done: -787.192248529 Eh

Energy Value Units
HF -787.1922485 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1250 -0.0005 0.0004 15.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1371 -94.1397 -108.2651 -0.0002 0.0004 -0.5790

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