GENERAL INFO

Title: 000157078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95220
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: -1717.34575178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 -6.8827 4.5802 8.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2702 -225.3676 -184.3720 35.9639 -6.3375 -10.7532

JOB |

Energies

Energy Value Units
SCF Done: -1717.34568238 Eh
Zero-point correction 0.462895 Eh
Thermal correction to Energy 0.495061 Eh
Thermal correction to Enthalpy 0.496005 Eh
Thermal correction to Gibbs Free Energy 0.396022 Eh
Sum of electronic and zero-point Energies -1716.882787 Eh
Sum of electronic and thermal Energies -1716.850621 Eh
Sum of electronic and thermal Enthalpies -1716.849677 Eh
Sum of electronic and thermal Free Energies -1716.949660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6277 4.8215 -6.7120 8.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7127 -226.7266 -183.4012 -31.1191 18.0966 5.5894

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