GENERAL INFO

Title: 000072414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1339.56416049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6076 3.3427 4.6352 5.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1016 -149.8367 -173.1003 21.5578 0.8441 -7.2758

JOB |

Energies

Energy Value Units
SCF Done: -1339.56405807 Eh
Zero-point correction 0.410110 Eh
Thermal correction to Energy 0.438143 Eh
Thermal correction to Enthalpy 0.439087 Eh
Thermal correction to Gibbs Free Energy 0.350920 Eh
Sum of electronic and zero-point Energies -1339.153948 Eh
Sum of electronic and thermal Energies -1339.125915 Eh
Sum of electronic and thermal Enthalpies -1339.124971 Eh
Sum of electronic and thermal Free Energies -1339.213138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3944 3.4819 -4.7923 5.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5329 -171.8037 -174.6317 -5.4280 1.1323 5.8339

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