GENERAL INFO

Title: /22 22_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474377
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H19BN3O4
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: -1262.28733359 Eh

Spin

S^2

S**2 before annihilation = 0.7900

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 -2.0487 0.8364 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3529 -161.7338 -161.1107 8.5537 -1.7834 16.9741

JOB |

Energies

Energy Value Units
SCF Done: -1262.28733359 Eh
Zero-point correction 0.370182 Eh
Thermal correction to Energy 0.395401 Eh
Thermal correction to Enthalpy 0.396345 Eh
Thermal correction to Gibbs Free Energy 0.311299 Eh
Sum of electronic and zero-point Energies -1261.917152 Eh
Sum of electronic and thermal Energies -1261.891933 Eh
Sum of electronic and thermal Enthalpies -1261.890989 Eh
Sum of electronic and thermal Free Energies -1261.976035 Eh

Spin

S^2

S**2 before annihilation = 0.7900

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 -2.0487 0.8365 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3529 -161.7338 -161.1107 8.5537 -1.7834 16.9741

JOB |

Energies

Energy Value Units
SCF Done: -1263.66004167 Eh

Energy Value Units
HF -1263.6600417 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4371 -2.0527 1.0030 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0439 -162.5913 -162.5967 8.9587 -1.9123 17.6143

Report data Creative Commons License
This HTML file Creative Commons License