GENERAL INFO

Title: 000108704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 O 6
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: -1414.22307987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0021 -2.0551 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6099 -155.3995 -174.8306 0.3266 0.0033 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1414.22285584 Eh
Zero-point correction 0.387716 Eh
Thermal correction to Energy 0.415010 Eh
Thermal correction to Enthalpy 0.415954 Eh
Thermal correction to Gibbs Free Energy 0.328953 Eh
Sum of electronic and zero-point Energies -1413.835139 Eh
Sum of electronic and thermal Energies -1413.807846 Eh
Sum of electronic and thermal Enthalpies -1413.806901 Eh
Sum of electronic and thermal Free Energies -1413.893903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0017 -2.0551 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6348 -155.3801 -175.0470 -0.1730 0.0038 -0.0080

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