GENERAL INFO

Title: 000026541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16950
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: -1226.22036309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 2.2523 2.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3258 -114.3876 -147.4047 0.0182 0.0000 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1226.22036309 Eh
Zero-point correction 0.404461 Eh
Thermal correction to Energy 0.428797 Eh
Thermal correction to Enthalpy 0.429741 Eh
Thermal correction to Gibbs Free Energy 0.349552 Eh
Sum of electronic and zero-point Energies -1225.815902 Eh
Sum of electronic and thermal Energies -1225.791566 Eh
Sum of electronic and thermal Enthalpies -1225.790622 Eh
Sum of electronic and thermal Free Energies -1225.870811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0007 -2.2523 2.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3258 -114.3876 -147.6956 -0.0071 0.0001 0.0050

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