GENERAL INFO

Title: 000124050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1260.80553439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1681 -7.5142 1.3333 8.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9751 -158.9126 -156.6828 -8.0672 -2.0878 -4.6683

JOB |

Energies

Energy Value Units
SCF Done: -1260.80552719 Eh
Zero-point correction 0.341979 Eh
Thermal correction to Energy 0.365569 Eh
Thermal correction to Enthalpy 0.366513 Eh
Thermal correction to Gibbs Free Energy 0.290004 Eh
Sum of electronic and zero-point Energies -1260.463548 Eh
Sum of electronic and thermal Energies -1260.439958 Eh
Sum of electronic and thermal Enthalpies -1260.439014 Eh
Sum of electronic and thermal Free Energies -1260.515523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1492 -7.5482 1.1935 8.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0045 -160.1585 -156.9352 -9.2930 -1.7989 -4.3765

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