GENERAL INFO

Title: 000132026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 6
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: -1223.93090674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0634 -2.3314 -0.9242 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2939 -138.5910 -151.4933 13.4202 10.8067 -11.0487

JOB |

Energies

Energy Value Units
SCF Done: -1223.93090610 Eh
Zero-point correction 0.358525 Eh
Thermal correction to Energy 0.381893 Eh
Thermal correction to Enthalpy 0.382837 Eh
Thermal correction to Gibbs Free Energy 0.306954 Eh
Sum of electronic and zero-point Energies -1223.572381 Eh
Sum of electronic and thermal Energies -1223.549013 Eh
Sum of electronic and thermal Enthalpies -1223.548069 Eh
Sum of electronic and thermal Free Energies -1223.623952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0875 -2.3086 0.9007 3.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2221 -138.6397 -151.1582 -13.5766 10.7392 11.1533

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