GENERAL INFO

Title: 000005102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2957
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: -1339.23410093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9862 4.3852 0.6552 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5726 -166.4693 -168.8870 2.4867 12.3434 -0.7081

JOB |

Energies

Energy Value Units
SCF Done: -1339.23408455 Eh
Zero-point correction 0.398447 Eh
Thermal correction to Energy 0.424705 Eh
Thermal correction to Enthalpy 0.425649 Eh
Thermal correction to Gibbs Free Energy 0.341201 Eh
Sum of electronic and zero-point Energies -1338.835637 Eh
Sum of electronic and thermal Energies -1338.809380 Eh
Sum of electronic and thermal Enthalpies -1338.808435 Eh
Sum of electronic and thermal Free Energies -1338.892884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0684 -4.3425 -0.6851 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6644 -166.4067 -168.9467 -2.9182 -12.4281 -0.6011

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