GENERAL INFO

Title: 000124996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1227.42586766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6469 6.6159 0.4109 7.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3681 -164.8373 -153.1944 -35.6538 -10.4516 -2.0495

JOB |

Energies

Energy Value Units
SCF Done: -1227.42581741 Eh
Zero-point correction 0.419745 Eh
Thermal correction to Energy 0.446611 Eh
Thermal correction to Enthalpy 0.447555 Eh
Thermal correction to Gibbs Free Energy 0.362952 Eh
Sum of electronic and zero-point Energies -1227.006073 Eh
Sum of electronic and thermal Energies -1226.979207 Eh
Sum of electronic and thermal Enthalpies -1226.978263 Eh
Sum of electronic and thermal Free Energies -1227.062866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0001 -7.0301 0.7252 7.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2180 -181.2545 -153.7446 -25.6509 10.6746 5.8590

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