GENERAL INFO

Title: /4 4_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474778
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BN3O3
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: -878.901541315 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5802 1.4631 -1.1090 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6120 -113.3170 -106.7367 6.0646 -2.8727 2.8284

JOB |

Energies

Energy Value Units
SCF Done: -878.901541315 Eh
Zero-point correction 0.244367 Eh
Thermal correction to Energy 0.263587 Eh
Thermal correction to Enthalpy 0.264531 Eh
Thermal correction to Gibbs Free Energy 0.193486 Eh
Sum of electronic and zero-point Energies -878.657174 Eh
Sum of electronic and thermal Energies -878.637954 Eh
Sum of electronic and thermal Enthalpies -878.637010 Eh
Sum of electronic and thermal Free Energies -878.708056 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5802 1.4631 -1.1090 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6120 -113.3170 -106.7367 6.0646 -2.8727 2.8284

JOB |

Energies

Energy Value Units
SCF Done: -879.871838418 Eh

Energy Value Units
HF -879.8718384 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9823 1.5074 -0.9595 12.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9680 -114.3332 -107.7479 6.2141 -2.6246 3.3982

Report data Creative Commons License
This HTML file Creative Commons License