GENERAL INFO

Title: 000148045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1377.76315063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1951 -6.3420 2.4718 7.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7185 -190.3020 -160.0587 3.6760 -15.3129 10.1891

JOB |

Energies

Energy Value Units
SCF Done: -1377.76315178 Eh
Zero-point correction 0.433547 Eh
Thermal correction to Energy 0.461124 Eh
Thermal correction to Enthalpy 0.462068 Eh
Thermal correction to Gibbs Free Energy 0.370390 Eh
Sum of electronic and zero-point Energies -1377.329604 Eh
Sum of electronic and thermal Energies -1377.302028 Eh
Sum of electronic and thermal Enthalpies -1377.301084 Eh
Sum of electronic and thermal Free Energies -1377.392762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4110 -6.5620 1.5058 7.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7547 -192.6743 -157.0727 5.9199 -14.3595 4.5175

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