GENERAL INFO

Title: 000134279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 7
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: -1303.83909154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3765 -2.2195 0.3760 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0566 -176.4878 -157.9700 22.7350 -18.3227 -4.1262

JOB |

Energies

Energy Value Units
SCF Done: -1303.83904113 Eh
Zero-point correction 0.450438 Eh
Thermal correction to Energy 0.478139 Eh
Thermal correction to Enthalpy 0.479083 Eh
Thermal correction to Gibbs Free Energy 0.391234 Eh
Sum of electronic and zero-point Energies -1303.388603 Eh
Sum of electronic and thermal Energies -1303.360902 Eh
Sum of electronic and thermal Enthalpies -1303.359958 Eh
Sum of electronic and thermal Free Energies -1303.447807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3963 2.2317 0.1729 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4997 -174.9616 -159.5064 25.2128 15.6775 5.7377

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