GENERAL INFO

Title: 000183915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 8
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: -1453.88898519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3732 -3.5971 -0.3134 6.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4700 -179.7038 -185.9210 -24.2018 -6.5614 -0.9849

JOB |

Energies

Energy Value Units
SCF Done: -1453.88889119 Eh
Zero-point correction 0.441909 Eh
Thermal correction to Energy 0.472615 Eh
Thermal correction to Enthalpy 0.473559 Eh
Thermal correction to Gibbs Free Energy 0.376665 Eh
Sum of electronic and zero-point Energies -1453.446982 Eh
Sum of electronic and thermal Energies -1453.416277 Eh
Sum of electronic and thermal Enthalpies -1453.415332 Eh
Sum of electronic and thermal Free Energies -1453.512226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6942 -1.3388 -2.7747 6.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1064 -185.8842 -183.5894 14.3057 15.1954 0.0897

Report data Creative Commons License
This HTML file Creative Commons License