GENERAL INFO

Title: /116 116_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476525
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H33BOP
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: -1755.34154672 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 4.9473 -0.4589 5.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3966 -213.9956 -219.6181 0.7290 3.2597 1.9072

JOB |

Energies

Energy Value Units
SCF Done: -1755.34154672 Eh
Zero-point correction 0.578333 Eh
Thermal correction to Energy 0.613935 Eh
Thermal correction to Enthalpy 0.614879 Eh
Thermal correction to Gibbs Free Energy 0.506607 Eh
Sum of electronic and zero-point Energies -1754.763213 Eh
Sum of electronic and thermal Energies -1754.727612 Eh
Sum of electronic and thermal Enthalpies -1754.726668 Eh
Sum of electronic and thermal Free Energies -1754.834939 Eh

Spin

S^2

S**2 before annihilation = 0.7882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 4.9473 -0.4589 5.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3967 -213.9957 -219.6181 0.7290 3.2597 1.9072

JOB |

Energies

Energy Value Units
SCF Done: -1756.95733841 Eh

Energy Value Units
HF -1756.9573384 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8808 4.8424 -0.4567 4.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8045 -215.1993 -219.9570 0.5328 3.1339 1.8157

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