GENERAL INFO

Title: /55 55_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475153
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H36BN2O
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: -1144.64157833 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 -3.2506 -0.6098 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9056 -163.3165 -173.0769 -1.2352 -5.6450 5.5088

JOB |

Energies

Energy Value Units
SCF Done: -1144.64157833 Eh
Zero-point correction 0.569151 Eh
Thermal correction to Energy 0.597360 Eh
Thermal correction to Enthalpy 0.598304 Eh
Thermal correction to Gibbs Free Energy 0.506694 Eh
Sum of electronic and zero-point Energies -1144.072427 Eh
Sum of electronic and thermal Energies -1144.044218 Eh
Sum of electronic and thermal Enthalpies -1144.043274 Eh
Sum of electronic and thermal Free Energies -1144.134885 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 -3.2506 -0.6098 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9056 -163.3166 -173.0769 -1.2352 -5.6450 5.5088

JOB |

Energies

Energy Value Units
SCF Done: -1145.85950408 Eh

Energy Value Units
HF -1145.8595041 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -3.3639 -0.5600 3.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6387 -164.9397 -173.7975 -0.9342 -5.7544 5.6266

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