GENERAL INFO

Title: /68 68_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475452
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C38H59BFN2O
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: -1791.32168988 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3911 2.4434 0.2624 2.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3012 -271.4855 -259.3188 0.2156 0.0486 -0.5443

JOB |

Energies

Energy Value Units
SCF Done: -1791.32168988 Eh
Zero-point correction 0.907558 Eh
Thermal correction to Energy 0.956195 Eh
Thermal correction to Enthalpy 0.957139 Eh
Thermal correction to Gibbs Free Energy 0.826878 Eh
Sum of electronic and zero-point Energies -1790.414132 Eh
Sum of electronic and thermal Energies -1790.365495 Eh
Sum of electronic and thermal Enthalpies -1790.364551 Eh
Sum of electronic and thermal Free Energies -1790.494812 Eh

Spin

S^2

S**2 before annihilation = 0.7831

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3911 2.4434 0.2624 2.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3011 -271.4854 -259.3188 0.2157 0.0485 -0.5443

JOB |

Energies

Energy Value Units
SCF Done: -1793.23639854 Eh

Energy Value Units
HF -1793.2363985 Eh

Spin

S^2

S**2 before annihilation = 0.7826

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2712 2.3928 0.2402 2.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8998 -272.9565 -261.2851 0.7600 -0.0857 -0.6049

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