GENERAL INFO

Title: /86 86_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475888
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN4O
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: -632.900013518 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4568 -0.3162 0.0870 0.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3200 -84.9908 -79.5254 -0.9017 4.6122 -6.7576

JOB |

Energies

Energy Value Units
SCF Done: -632.900013518 Eh
Zero-point correction 0.255434 Eh
Thermal correction to Energy 0.271080 Eh
Thermal correction to Enthalpy 0.272024 Eh
Thermal correction to Gibbs Free Energy 0.210682 Eh
Sum of electronic and zero-point Energies -632.644580 Eh
Sum of electronic and thermal Energies -632.628933 Eh
Sum of electronic and thermal Enthalpies -632.627989 Eh
Sum of electronic and thermal Free Energies -632.689331 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4568 -0.3162 0.0870 0.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3200 -84.9908 -79.5254 -0.9017 4.6122 -6.7576

JOB |

Energies

Energy Value Units
SCF Done: -633.597935133 Eh

Energy Value Units
HF -633.5979351 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4459 -0.2729 0.0940 0.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2468 -86.3863 -80.4480 -0.6311 4.5469 -6.8440

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