GENERAL INFO

Title: 000079064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 11
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: -1448.67490516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0664 0.8311 4.5738 4.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8169 -168.4026 -138.7595 -6.6108 -11.6425 6.8598

JOB |

Energies

Energy Value Units
SCF Done: -1448.67483058 Eh
Zero-point correction 0.371777 Eh
Thermal correction to Energy 0.402157 Eh
Thermal correction to Enthalpy 0.403101 Eh
Thermal correction to Gibbs Free Energy 0.303549 Eh
Sum of electronic and zero-point Energies -1448.303054 Eh
Sum of electronic and thermal Energies -1448.272674 Eh
Sum of electronic and thermal Enthalpies -1448.271730 Eh
Sum of electronic and thermal Free Energies -1448.371281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3033 1.1741 4.4890 4.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9907 -168.2368 -140.6782 -0.9380 15.2071 6.2612

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