GENERAL INFO

Title: 000126887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1381.09603189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3770 -3.4027 0.5487 3.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3922 -144.4865 -176.1853 -22.5040 7.0241 4.2204

JOB |

Energies

Energy Value Units
SCF Done: -1381.09603082 Eh
Zero-point correction 0.482149 Eh
Thermal correction to Energy 0.514082 Eh
Thermal correction to Enthalpy 0.515027 Eh
Thermal correction to Gibbs Free Energy 0.413289 Eh
Sum of electronic and zero-point Energies -1380.613882 Eh
Sum of electronic and thermal Energies -1380.581948 Eh
Sum of electronic and thermal Enthalpies -1380.581004 Eh
Sum of electronic and thermal Free Energies -1380.682742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4178 -3.4128 -0.4455 3.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9043 -144.9797 -175.9133 22.0678 6.4377 -5.1484

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