GENERAL INFO

Title: 000089358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 4
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: -1153.35133727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3439 2.0984 -0.2034 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8721 -148.7777 -155.5325 -2.7623 18.6503 1.1307

JOB |

Energies

Energy Value Units
SCF Done: -1153.35132784 Eh
Zero-point correction 0.429040 Eh
Thermal correction to Energy 0.454055 Eh
Thermal correction to Enthalpy 0.455000 Eh
Thermal correction to Gibbs Free Energy 0.371687 Eh
Sum of electronic and zero-point Energies -1152.922288 Eh
Sum of electronic and thermal Energies -1152.897272 Eh
Sum of electronic and thermal Enthalpies -1152.896328 Eh
Sum of electronic and thermal Free Energies -1152.979641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2789 -1.6456 -1.3332 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5848 -149.0722 -154.3930 8.0368 -17.0757 2.0040

Report data Creative Commons License
This HTML file Creative Commons License