GENERAL INFO

Title: /103 103_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476240
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H38BF6N2O
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: -1972.69876619 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5437 10.0573 4.0597 10.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7153 -208.1877 -217.3664 11.6124 -0.4411 -6.2411

JOB |

Energies

Energy Value Units
SCF Done: -1972.69876619 Eh
Zero-point correction 0.641035 Eh
Thermal correction to Energy 0.683214 Eh
Thermal correction to Enthalpy 0.684158 Eh
Thermal correction to Gibbs Free Energy 0.559127 Eh
Sum of electronic and zero-point Energies -1972.057731 Eh
Sum of electronic and thermal Energies -1972.015552 Eh
Sum of electronic and thermal Enthalpies -1972.014608 Eh
Sum of electronic and thermal Free Energies -1972.139639 Eh

Spin

S^2

S**2 before annihilation = 0.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5437 10.0573 4.0597 10.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7153 -208.1876 -217.3664 11.6124 -0.4411 -6.2411

JOB |

Energies

Energy Value Units
SCF Done: -1974.89146807 Eh

Energy Value Units
HF -1974.8914681 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 10.0744 3.8969 10.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1934 -210.3843 -219.5859 11.6824 -0.3962 -5.6756

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