GENERAL INFO

Title: 000099646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1225.00320349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1309 -2.8845 -4.1301 5.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3210 -144.6893 -145.6658 3.4479 -5.6817 3.1603

JOB |

Energies

Energy Value Units
SCF Done: -1225.00316060 Eh
Zero-point correction 0.375068 Eh
Thermal correction to Energy 0.403052 Eh
Thermal correction to Enthalpy 0.403996 Eh
Thermal correction to Gibbs Free Energy 0.314549 Eh
Sum of electronic and zero-point Energies -1224.628093 Eh
Sum of electronic and thermal Energies -1224.600109 Eh
Sum of electronic and thermal Enthalpies -1224.599165 Eh
Sum of electronic and thermal Free Energies -1224.688612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8204 -4.3651 2.6314 5.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7697 -142.4271 -148.9320 1.4305 -3.6238 -2.2579

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