GENERAL INFO

Title: /76 76_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476169
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H36BN2O2
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: -1029.42889251 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4992 1.1855 1.9805 5.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8599 -136.4775 -157.9459 -1.5282 3.3394 0.6099

JOB |

Energies

Energy Value Units
SCF Done: -1029.42889251 Eh
Zero-point correction 0.533758 Eh
Thermal correction to Energy 0.563349 Eh
Thermal correction to Enthalpy 0.564293 Eh
Thermal correction to Gibbs Free Energy 0.474385 Eh
Sum of electronic and zero-point Energies -1028.895134 Eh
Sum of electronic and thermal Energies -1028.865544 Eh
Sum of electronic and thermal Enthalpies -1028.864599 Eh
Sum of electronic and thermal Free Energies -1028.954507 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4992 1.1855 1.9805 5.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8599 -136.4775 -157.9459 -1.5282 3.3394 0.6099

JOB |

Energies

Energy Value Units
SCF Done: -1030.54556244 Eh

Energy Value Units
HF -1030.5455624 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4032 1.2115 2.0436 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3546 -137.3891 -159.9603 -1.4342 3.5941 0.3017

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