GENERAL INFO

Title: 000251115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O7
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: -1377.44576750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1462 -1.9681 -5.1232 5.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2945 -170.4884 -153.4551 2.9424 -7.8954 -2.2959

JOB |

Energies

Energy Value Units
SCF Done: -1377.44567397 Eh
Zero-point correction 0.412056 Eh
Thermal correction to Energy 0.443090 Eh
Thermal correction to Enthalpy 0.444034 Eh
Thermal correction to Gibbs Free Energy 0.346980 Eh
Sum of electronic and zero-point Energies -1377.033618 Eh
Sum of electronic and thermal Energies -1377.002584 Eh
Sum of electronic and thermal Enthalpies -1377.001640 Eh
Sum of electronic and thermal Free Energies -1377.098694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 4.7198 2.8061 5.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2547 -153.4782 -171.8158 -6.4071 -1.7969 0.5305

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