GENERAL INFO

Title: /68 68_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475451
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: -1791.30948925 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4965 -3.1698 0.6048 3.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2083 -259.6943 -259.7554 4.0040 1.2929 3.0443

JOB |

Energies

Energy Value Units
SCF Done: -1791.30948925 Eh
Zero-point correction 0.908895 Eh
Thermal correction to Energy 0.956346 Eh
Thermal correction to Enthalpy 0.957290 Eh
Thermal correction to Gibbs Free Energy 0.833233 Eh
Sum of electronic and zero-point Energies -1790.400594 Eh
Sum of electronic and thermal Energies -1790.353143 Eh
Sum of electronic and thermal Enthalpies -1790.352199 Eh
Sum of electronic and thermal Free Energies -1790.476256 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4965 -3.1698 0.6048 3.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2084 -259.6944 -259.7554 4.0040 1.2930 3.0443

JOB |

Energies

Energy Value Units
SCF Done: -1793.22010096 Eh

Energy Value Units
HF -1793.220101 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3641 -3.1784 0.5173 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5234 -262.2026 -261.6175 3.3501 1.1646 2.7662

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