GENERAL INFO

Title: /109 109_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476363
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H29BN3O5
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: -1381.49961422 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0341 0.4230 3.6232 4.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2049 -190.5788 -178.6176 -6.4180 0.7053 4.0906

JOB |

Energies

Energy Value Units
SCF Done: -1381.49961422 Eh
Zero-point correction 0.491776 Eh
Thermal correction to Energy 0.521294 Eh
Thermal correction to Enthalpy 0.522239 Eh
Thermal correction to Gibbs Free Energy 0.431014 Eh
Sum of electronic and zero-point Energies -1381.007839 Eh
Sum of electronic and thermal Energies -1380.978320 Eh
Sum of electronic and thermal Enthalpies -1380.977376 Eh
Sum of electronic and thermal Free Energies -1381.068600 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0341 0.4230 3.6232 4.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2049 -190.5788 -178.6177 -6.4180 0.7053 4.0906

JOB |

Energies

Energy Value Units
SCF Done: -1383.00655193 Eh

Energy Value Units
HF -1383.0065519 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0261 0.1230 3.6650 4.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1486 -192.3829 -179.1145 -6.6032 1.1156 3.9982

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