GENERAL INFO

Title: 000065318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1344.00133212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2646 3.7845 -3.5746 5.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8105 -185.1815 -182.1686 -31.8425 -6.6008 1.0463

JOB |

Energies

Energy Value Units
SCF Done: -1344.00128421 Eh
Zero-point correction 0.479125 Eh
Thermal correction to Energy 0.511228 Eh
Thermal correction to Enthalpy 0.512172 Eh
Thermal correction to Gibbs Free Energy 0.413602 Eh
Sum of electronic and zero-point Energies -1343.522159 Eh
Sum of electronic and thermal Energies -1343.490056 Eh
Sum of electronic and thermal Enthalpies -1343.489112 Eh
Sum of electronic and thermal Free Energies -1343.587682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2099 -5.0836 -1.1775 5.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4440 -185.9556 -182.4901 -23.7547 19.6775 2.8739

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