GENERAL INFO

Title: 000065688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1417.00390348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2762 2.3244 2.9264 4.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2432 -155.0678 -180.4186 -15.0032 2.7310 6.9097

JOB |

Energies

Energy Value Units
SCF Done: -1417.00390459 Eh
Zero-point correction 0.455150 Eh
Thermal correction to Energy 0.486926 Eh
Thermal correction to Enthalpy 0.487870 Eh
Thermal correction to Gibbs Free Energy 0.386009 Eh
Sum of electronic and zero-point Energies -1416.548754 Eh
Sum of electronic and thermal Energies -1416.516978 Eh
Sum of electronic and thermal Enthalpies -1416.516034 Eh
Sum of electronic and thermal Free Energies -1416.617895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 -2.3259 3.0025 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0023 -156.9275 -179.8118 -15.6452 -2.1043 -7.6094

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