GENERAL INFO

Title: /45 45_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474909
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN4O
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: -669.728960644 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8064 0.1937 -0.0135 4.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4658 -91.9343 -85.3060 -6.1751 0.3081 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -669.728960644 Eh
Zero-point correction 0.237691 Eh
Thermal correction to Energy 0.252226 Eh
Thermal correction to Enthalpy 0.253170 Eh
Thermal correction to Gibbs Free Energy 0.194279 Eh
Sum of electronic and zero-point Energies -669.491270 Eh
Sum of electronic and thermal Energies -669.476735 Eh
Sum of electronic and thermal Enthalpies -669.475790 Eh
Sum of electronic and thermal Free Energies -669.534682 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8064 0.1937 -0.0135 4.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4658 -91.9343 -85.3060 -6.1751 0.3081 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -670.459932089 Eh

Energy Value Units
HF -670.4599321 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7057 0.3257 0.0863 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7993 -92.4728 -86.1422 -6.8903 0.0170 -0.0599

Report data Creative Commons License
This HTML file Creative Commons License