GENERAL INFO

Title: 000169574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1381.33256588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5707 3.4408 2.5885 7.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6208 -180.4851 -160.5523 -0.5390 -4.6371 -6.4916

JOB |

Energies

Energy Value Units
SCF Done: -1381.33265068 Eh
Zero-point correction 0.502856 Eh
Thermal correction to Energy 0.529675 Eh
Thermal correction to Enthalpy 0.530619 Eh
Thermal correction to Gibbs Free Energy 0.451933 Eh
Sum of electronic and zero-point Energies -1380.829794 Eh
Sum of electronic and thermal Energies -1380.802976 Eh
Sum of electronic and thermal Enthalpies -1380.802031 Eh
Sum of electronic and thermal Free Energies -1380.880717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4983 3.4397 2.7411 7.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6051 -179.8509 -161.5865 0.4209 -4.7155 -8.1974

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