GENERAL INFO

Title: /115 115_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476503
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H25BN3O4
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: -1151.54636177 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9262 -0.4136 -2.4351 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0048 -147.1203 -148.1537 -2.1314 0.4107 -1.6247

JOB |

Energies

Energy Value Units
SCF Done: -1151.54636177 Eh
Zero-point correction 0.414768 Eh
Thermal correction to Energy 0.441349 Eh
Thermal correction to Enthalpy 0.442293 Eh
Thermal correction to Gibbs Free Energy 0.355177 Eh
Sum of electronic and zero-point Energies -1151.131593 Eh
Sum of electronic and thermal Energies -1151.105013 Eh
Sum of electronic and thermal Enthalpies -1151.104069 Eh
Sum of electronic and thermal Free Energies -1151.191185 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9262 -0.4136 -2.4351 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0048 -147.1203 -148.1537 -2.1314 0.4107 -1.6247

JOB |

Energies

Energy Value Units
SCF Done: -1152.80900511 Eh

Energy Value Units
HF -1152.8090051 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0667 -0.2916 -2.4126 3.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8147 -148.4440 -149.1928 -2.3880 1.5568 -1.7371

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