GENERAL INFO

Title: /117 117_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476547
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H37BOP
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: -1529.37785508 Eh

Spin

S^2

S**2 before annihilation = 0.7893

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 -4.3193 -0.5904 4.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7780 -189.4571 -196.0480 1.8571 -1.5523 10.8086

JOB |

Energies

Energy Value Units
SCF Done: -1529.37785508 Eh
Zero-point correction 0.584718 Eh
Thermal correction to Energy 0.619172 Eh
Thermal correction to Enthalpy 0.620116 Eh
Thermal correction to Gibbs Free Energy 0.517714 Eh
Sum of electronic and zero-point Energies -1528.793137 Eh
Sum of electronic and thermal Energies -1528.758683 Eh
Sum of electronic and thermal Enthalpies -1528.757739 Eh
Sum of electronic and thermal Free Energies -1528.860141 Eh

Spin

S^2

S**2 before annihilation = 0.7893

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 -4.3193 -0.5904 4.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7778 -189.4570 -196.0480 1.8571 -1.5523 10.8086

JOB |

Energies

Energy Value Units
SCF Done: -1530.76207984 Eh

Energy Value Units
HF -1530.7620798 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 -4.2632 -0.6117 4.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0223 -190.8202 -196.5919 1.8812 -1.7049 10.5605

Report data Creative Commons License
This HTML file Creative Commons License