GENERAL INFO

Title: 000182678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1338.12413915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1203 6.2742 1.4414 6.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0157 -173.6148 -166.0769 -8.0416 -6.3752 1.5615

JOB |

Energies

Energy Value Units
SCF Done: -1338.12419269 Eh
Zero-point correction 0.376076 Eh
Thermal correction to Energy 0.401465 Eh
Thermal correction to Enthalpy 0.402409 Eh
Thermal correction to Gibbs Free Energy 0.319186 Eh
Sum of electronic and zero-point Energies -1337.748117 Eh
Sum of electronic and thermal Energies -1337.722728 Eh
Sum of electronic and thermal Enthalpies -1337.721783 Eh
Sum of electronic and thermal Free Energies -1337.805007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4844 -6.2554 -1.4430 6.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3925 -172.9711 -166.3965 9.5815 6.2118 2.1752

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