GENERAL INFO

Title: 000146666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1223.82713850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5959 -1.4949 -0.5194 2.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9769 -138.2545 -149.7804 -1.1208 -8.7106 0.7828

JOB |

Energies

Energy Value Units
SCF Done: -1223.82710603 Eh
Zero-point correction 0.356081 Eh
Thermal correction to Energy 0.381322 Eh
Thermal correction to Enthalpy 0.382266 Eh
Thermal correction to Gibbs Free Energy 0.298743 Eh
Sum of electronic and zero-point Energies -1223.471025 Eh
Sum of electronic and thermal Energies -1223.445784 Eh
Sum of electronic and thermal Enthalpies -1223.444840 Eh
Sum of electronic and thermal Free Energies -1223.528363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5678 -1.6075 -0.1121 2.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5505 -138.8108 -149.8484 -3.6730 -7.4664 -2.9590

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