GENERAL INFO

Title: 000044922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1301.22988361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2499 -1.1986 -1.0235 1.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9852 -170.1371 -155.3094 14.1728 2.1966 5.1806

JOB |

Energies

Energy Value Units
SCF Done: -1301.22980938 Eh
Zero-point correction 0.392705 Eh
Thermal correction to Energy 0.417429 Eh
Thermal correction to Enthalpy 0.418373 Eh
Thermal correction to Gibbs Free Energy 0.333861 Eh
Sum of electronic and zero-point Energies -1300.837104 Eh
Sum of electronic and thermal Energies -1300.812381 Eh
Sum of electronic and thermal Enthalpies -1300.811437 Eh
Sum of electronic and thermal Free Energies -1300.895948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2445 -1.4568 0.6041 1.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3739 -165.7933 -159.6337 -14.9292 -2.5982 -8.3052

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