GENERAL INFO

Title: 000182116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118404
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: -1381.09418519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 -0.5590 4.6518 4.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2099 -172.6947 -182.7523 -0.4909 5.8202 14.5922

JOB |

Energies

Energy Value Units
SCF Done: -1381.09413510 Eh
Zero-point correction 0.485839 Eh
Thermal correction to Energy 0.512960 Eh
Thermal correction to Enthalpy 0.513904 Eh
Thermal correction to Gibbs Free Energy 0.431182 Eh
Sum of electronic and zero-point Energies -1380.608296 Eh
Sum of electronic and thermal Energies -1380.581175 Eh
Sum of electronic and thermal Enthalpies -1380.580231 Eh
Sum of electronic and thermal Free Energies -1380.662953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 0.5342 -4.6552 4.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2717 -172.4817 -183.6108 0.4599 -6.4198 14.3110

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