GENERAL INFO

Title: 000155659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1413.24217868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 -0.0319 -2.7965 2.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6937 -152.3460 -175.7393 6.1423 0.7011 -5.2605

JOB |

Energies

Energy Value Units
SCF Done: -1413.24219215 Eh
Zero-point correction 0.379586 Eh
Thermal correction to Energy 0.406420 Eh
Thermal correction to Enthalpy 0.407364 Eh
Thermal correction to Gibbs Free Energy 0.319998 Eh
Sum of electronic and zero-point Energies -1412.862606 Eh
Sum of electronic and thermal Energies -1412.835772 Eh
Sum of electronic and thermal Enthalpies -1412.834828 Eh
Sum of electronic and thermal Free Energies -1412.922194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1241 0.1383 2.7662 2.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5529 -150.1671 -173.9355 -1.4617 3.5797 7.3247

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