GENERAL INFO

Title: 000197446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1226.28381209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -0.2308 -0.4017 0.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1231 -152.9274 -158.8647 -8.8939 5.4278 -5.2401

JOB |

Energies

Energy Value Units
SCF Done: -1226.28366684 Eh
Zero-point correction 0.406380 Eh
Thermal correction to Energy 0.430096 Eh
Thermal correction to Enthalpy 0.431041 Eh
Thermal correction to Gibbs Free Energy 0.351061 Eh
Sum of electronic and zero-point Energies -1225.877286 Eh
Sum of electronic and thermal Energies -1225.853571 Eh
Sum of electronic and thermal Enthalpies -1225.852626 Eh
Sum of electronic and thermal Free Energies -1225.932606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 0.0020 0.4633 0.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9229 -150.0817 -161.9423 10.1747 -0.1815 -0.0772

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