GENERAL INFO

Title: /3 3_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474537
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BN6O2
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: -927.941185625 Eh

Spin

S^2

S**2 before annihilation = 0.7733

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1402 -3.4797 -5.1658 13.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5013 -135.6505 -115.4011 4.7182 16.6846 3.8339

JOB |

Energies

Energy Value Units
SCF Done: -927.941185625 Eh
Zero-point correction 0.217387 Eh
Thermal correction to Energy 0.235940 Eh
Thermal correction to Enthalpy 0.236884 Eh
Thermal correction to Gibbs Free Energy 0.168995 Eh
Sum of electronic and zero-point Energies -927.723799 Eh
Sum of electronic and thermal Energies -927.705245 Eh
Sum of electronic and thermal Enthalpies -927.704301 Eh
Sum of electronic and thermal Free Energies -927.772190 Eh

Spin

S^2

S**2 before annihilation = 0.7733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1402 -3.4797 -5.1658 13.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5013 -135.6505 -115.4011 4.7182 16.6846 3.8339

JOB |

Energies

Energy Value Units
SCF Done: -928.964770460 Eh

Energy Value Units
HF -928.9647705 Eh

Spin

S^2

S**2 before annihilation = 0.7731

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3284 -3.6391 -5.3472 13.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8662 -137.5871 -116.3559 4.8718 17.0172 4.3233

Report data Creative Commons License
This HTML file Creative Commons License