GENERAL INFO

Title: 000154675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 8
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: -1379.01243906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1743 0.5077 -12.6465 12.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4840 -154.3998 -175.2872 -5.0336 0.1806 0.6385

JOB |

Energies

Energy Value Units
SCF Done: -1379.01235267 Eh
Zero-point correction 0.451298 Eh
Thermal correction to Energy 0.482425 Eh
Thermal correction to Enthalpy 0.483370 Eh
Thermal correction to Gibbs Free Energy 0.382844 Eh
Sum of electronic and zero-point Energies -1378.561055 Eh
Sum of electronic and thermal Energies -1378.529927 Eh
Sum of electronic and thermal Enthalpies -1378.528983 Eh
Sum of electronic and thermal Free Energies -1378.629508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 -0.0708 12.6580 12.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9660 -153.9086 -176.3904 2.0117 -0.1685 0.0538

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