GENERAL INFO

Title: 000001878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 5
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: -1228.50770888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8647 -10.7519 -0.6783 11.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4865 -183.8148 -157.1915 13.2660 -0.4293 -3.9382

JOB |

Energies

Energy Value Units
SCF Done: -1228.50770464 Eh
Zero-point correction 0.432484 Eh
Thermal correction to Energy 0.458850 Eh
Thermal correction to Enthalpy 0.459794 Eh
Thermal correction to Gibbs Free Energy 0.376513 Eh
Sum of electronic and zero-point Energies -1228.075221 Eh
Sum of electronic and thermal Energies -1228.048854 Eh
Sum of electronic and thermal Enthalpies -1228.047910 Eh
Sum of electronic and thermal Free Energies -1228.131191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8608 -10.7663 0.4129 11.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7256 -185.6712 -157.0229 -13.9807 -0.6123 3.0268

Report data Creative Commons License
This HTML file Creative Commons License