GENERAL INFO

Title: 000169738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 8
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: -1418.22938003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4705 -3.2650 -1.6680 4.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8239 -191.0338 -171.6162 -5.6013 15.3384 -1.4688

JOB |

Energies

Energy Value Units
SCF Done: -1418.22933168 Eh
Zero-point correction 0.481612 Eh
Thermal correction to Energy 0.512910 Eh
Thermal correction to Enthalpy 0.513854 Eh
Thermal correction to Gibbs Free Energy 0.414703 Eh
Sum of electronic and zero-point Energies -1417.747720 Eh
Sum of electronic and thermal Energies -1417.716422 Eh
Sum of electronic and thermal Enthalpies -1417.715478 Eh
Sum of electronic and thermal Free Energies -1417.814628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4897 -3.3611 -1.4302 4.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8194 -190.6878 -171.5772 -5.0186 15.3325 -0.3355

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