GENERAL INFO

Title: 000192224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.25500285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7653 -1.2138 1.7227 3.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1594 -149.2429 -154.4507 -15.9529 -17.9734 2.6334

JOB |

Energies

Energy Value Units
SCF Done: -1116.25499859 Eh
Zero-point correction 0.429941 Eh
Thermal correction to Energy 0.455244 Eh
Thermal correction to Enthalpy 0.456188 Eh
Thermal correction to Gibbs Free Energy 0.373103 Eh
Sum of electronic and zero-point Energies -1115.825058 Eh
Sum of electronic and thermal Energies -1115.799755 Eh
Sum of electronic and thermal Enthalpies -1115.798811 Eh
Sum of electronic and thermal Free Energies -1115.881896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7026 -0.7991 2.0347 3.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5352 -148.1552 -156.4262 -19.7046 -13.5402 0.7625

Report data Creative Commons License
This HTML file Creative Commons License