GENERAL INFO

Title: 000134845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 10
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: -1413.84363621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -2.2562 0.0482 2.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5602 -165.8978 -152.5282 -5.5389 14.6271 -0.8319

JOB |

Energies

Energy Value Units
SCF Done: -1413.84367829 Eh
Zero-point correction 0.423436 Eh
Thermal correction to Energy 0.450733 Eh
Thermal correction to Enthalpy 0.451677 Eh
Thermal correction to Gibbs Free Energy 0.367031 Eh
Sum of electronic and zero-point Energies -1413.420242 Eh
Sum of electronic and thermal Energies -1413.392945 Eh
Sum of electronic and thermal Enthalpies -1413.392001 Eh
Sum of electronic and thermal Free Energies -1413.476647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1220 -2.1223 0.7596 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4887 -165.5222 -151.2196 -2.8466 12.7133 4.4428

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