GENERAL INFO

Title: /78 78_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475672
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: -669.750719291 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2548 -1.9439 -0.3146 2.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9452 -93.8988 -83.8475 0.2751 2.2388 -4.6767

JOB |

Energies

Energy Value Units
SCF Done: -669.750719291 Eh
Zero-point correction 0.237500 Eh
Thermal correction to Energy 0.253348 Eh
Thermal correction to Enthalpy 0.254292 Eh
Thermal correction to Gibbs Free Energy 0.192428 Eh
Sum of electronic and zero-point Energies -669.513219 Eh
Sum of electronic and thermal Energies -669.497371 Eh
Sum of electronic and thermal Enthalpies -669.496427 Eh
Sum of electronic and thermal Free Energies -669.558292 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2548 -1.9439 -0.3146 2.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9452 -93.8988 -83.8475 0.2751 2.2388 -4.6767

JOB |

Energies

Energy Value Units
SCF Done: -670.485115108 Eh

Energy Value Units
HF -670.4851151 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0916 -1.9085 -0.1977 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4422 -94.4474 -85.0223 0.4079 2.2225 -5.0750

Report data Creative Commons License
This HTML file Creative Commons License