GENERAL INFO

Title: /27 27_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474468
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H16BN4O2
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: -1050.65771217 Eh

Spin

S^2

S**2 before annihilation = 0.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8037 -1.6375 -0.4993 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0161 -113.5256 -136.4404 -3.4786 -1.5578 0.9187

JOB |

Energies

Energy Value Units
SCF Done: -1050.65771217 Eh
Zero-point correction 0.315375 Eh
Thermal correction to Energy 0.336065 Eh
Thermal correction to Enthalpy 0.337009 Eh
Thermal correction to Gibbs Free Energy 0.263158 Eh
Sum of electronic and zero-point Energies -1050.342338 Eh
Sum of electronic and thermal Energies -1050.321647 Eh
Sum of electronic and thermal Enthalpies -1050.320703 Eh
Sum of electronic and thermal Free Energies -1050.394555 Eh

Spin

S^2

S**2 before annihilation = 0.7678

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8037 -1.6375 -0.4993 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0161 -113.5256 -136.4404 -3.4787 -1.5578 0.9187

JOB |

Energies

Energy Value Units
SCF Done: -1051.79022604 Eh

Energy Value Units
HF -1051.790226 Eh

Spin

S^2

S**2 before annihilation = 0.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7946 -1.4831 -0.6140 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8843 -114.1527 -137.3937 -3.9639 -1.2346 0.7550

Report data Creative Commons License
This HTML file Creative Commons License