GENERAL INFO

Title: 000181732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 6
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: -1339.23687771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8732 -0.3314 -0.2453 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4802 -170.7224 -151.1872 11.3202 15.0260 -9.4162

JOB |

Energies

Energy Value Units
SCF Done: -1339.23691049 Eh
Zero-point correction 0.398474 Eh
Thermal correction to Energy 0.423847 Eh
Thermal correction to Enthalpy 0.424792 Eh
Thermal correction to Gibbs Free Energy 0.342933 Eh
Sum of electronic and zero-point Energies -1338.838436 Eh
Sum of electronic and thermal Energies -1338.813063 Eh
Sum of electronic and thermal Enthalpies -1338.812119 Eh
Sum of electronic and thermal Free Energies -1338.893978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8848 0.1411 0.2855 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1992 -164.3383 -158.6404 -6.2201 -17.2192 -14.0233

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