GENERAL INFO

Title: 000042994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 11
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: -1717.38357943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4494 -6.1899 -1.6445 7.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2247 -197.5927 -196.7753 12.1844 6.2464 2.7886

JOB |

Energies

Energy Value Units
SCF Done: -1717.38368456 Eh
Zero-point correction 0.459425 Eh
Thermal correction to Energy 0.493832 Eh
Thermal correction to Enthalpy 0.494776 Eh
Thermal correction to Gibbs Free Energy 0.388258 Eh
Sum of electronic and zero-point Energies -1716.924259 Eh
Sum of electronic and thermal Energies -1716.889853 Eh
Sum of electronic and thermal Enthalpies -1716.888909 Eh
Sum of electronic and thermal Free Energies -1716.995426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2618 -6.7610 2.1138 7.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2720 -202.0044 -196.4169 -10.4307 7.2532 -1.5585

Report data Creative Commons License
This HTML file Creative Commons License