GENERAL INFO

Title: 000031763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1261.16117249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6953 -0.3994 0.0796 0.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9776 -156.0098 -151.3616 22.0005 -0.0326 -6.7122

JOB |

Energies

Energy Value Units
SCF Done: -1261.16107327 Eh
Zero-point correction 0.369855 Eh
Thermal correction to Energy 0.394776 Eh
Thermal correction to Enthalpy 0.395721 Eh
Thermal correction to Gibbs Free Energy 0.315901 Eh
Sum of electronic and zero-point Energies -1260.791218 Eh
Sum of electronic and thermal Energies -1260.766297 Eh
Sum of electronic and thermal Enthalpies -1260.765353 Eh
Sum of electronic and thermal Free Energies -1260.845173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7060 0.3557 0.1567 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6162 -159.6477 -149.0693 21.2955 4.1282 5.6311

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