GENERAL INFO

Title: /123 123_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476684
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H35BNO
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - 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: -1165.47725206 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2326 0.1746 -0.7551 3.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3547 -168.9171 -182.6679 -4.5134 -3.4830 -0.3944

JOB |

Energies

Energy Value Units
SCF Done: -1165.47725206 Eh
Zero-point correction 0.559638 Eh
Thermal correction to Energy 0.589768 Eh
Thermal correction to Enthalpy 0.590712 Eh
Thermal correction to Gibbs Free Energy 0.498421 Eh
Sum of electronic and zero-point Energies -1164.917614 Eh
Sum of electronic and thermal Energies -1164.887484 Eh
Sum of electronic and thermal Enthalpies -1164.886540 Eh
Sum of electronic and thermal Free Energies -1164.978832 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2326 0.1746 -0.7551 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3547 -168.9171 -182.6679 -4.5134 -3.4830 -0.3944

JOB |

Energies

Energy Value Units
SCF Done: -1166.71465301 Eh

Energy Value Units
HF -1166.714653 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3088 0.2514 -0.5523 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2694 -170.1680 -184.5277 -4.3622 -3.1111 -0.8470

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