GENERAL INFO

Title: 000146411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1339.54128833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2179 -2.2854 -1.4230 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0003 -173.5974 -174.7823 2.4059 -16.6665 0.2126

JOB |

Energies

Energy Value Units
SCF Done: -1339.54138195 Eh
Zero-point correction 0.412603 Eh
Thermal correction to Energy 0.437748 Eh
Thermal correction to Enthalpy 0.438692 Eh
Thermal correction to Gibbs Free Energy 0.360335 Eh
Sum of electronic and zero-point Energies -1339.128779 Eh
Sum of electronic and thermal Energies -1339.103634 Eh
Sum of electronic and thermal Enthalpies -1339.102690 Eh
Sum of electronic and thermal Free Energies -1339.181047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3366 -2.0191 1.5453 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8920 -174.0967 -173.6352 -2.9583 -17.0793 -0.7548

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