GENERAL INFO

Title: 000072344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1413.35077132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 3.6361 0.2371 3.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7518 -168.7602 -162.4072 -4.2331 4.1427 0.7025

JOB |

Energies

Energy Value Units
SCF Done: -1413.35076374 Eh
Zero-point correction 0.389850 Eh
Thermal correction to Energy 0.420117 Eh
Thermal correction to Enthalpy 0.421061 Eh
Thermal correction to Gibbs Free Energy 0.327414 Eh
Sum of electronic and zero-point Energies -1412.960914 Eh
Sum of electronic and thermal Energies -1412.930647 Eh
Sum of electronic and thermal Enthalpies -1412.929702 Eh
Sum of electronic and thermal Free Energies -1413.023350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6026 3.6321 0.0575 3.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7655 -168.9735 -162.5402 4.1448 4.5914 -1.2198

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