GENERAL INFO

Title: /107 107_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476327
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H29BN3O2
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: -1232.13034455 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8676 -2.0238 -3.5956 4.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3792 -171.5466 -171.4039 2.7781 3.5184 -2.8611

JOB |

Energies

Energy Value Units
SCF Done: -1232.13034455 Eh
Zero-point correction 0.489886 Eh
Thermal correction to Energy 0.516970 Eh
Thermal correction to Enthalpy 0.517914 Eh
Thermal correction to Gibbs Free Energy 0.430564 Eh
Sum of electronic and zero-point Energies -1231.640459 Eh
Sum of electronic and thermal Energies -1231.613375 Eh
Sum of electronic and thermal Enthalpies -1231.612431 Eh
Sum of electronic and thermal Free Energies -1231.699781 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8676 -2.0238 -3.5956 4.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3792 -171.5466 -171.4039 2.7781 3.5184 -2.8611

JOB |

Energies

Energy Value Units
SCF Done: -1233.45280616 Eh

Energy Value Units
HF -1233.4528062 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8578 -2.1148 -3.4040 4.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9960 -172.4232 -172.0910 3.2901 3.4530 -2.4071

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