GENERAL INFO

Title: 000181027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1223.14599957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 -0.5193 -4.5791 4.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1470 -128.4997 -145.7692 -28.2585 -3.9330 -4.0229

JOB |

Energies

Energy Value Units
SCF Done: -1223.14592267 Eh
Zero-point correction 0.363731 Eh
Thermal correction to Energy 0.389157 Eh
Thermal correction to Enthalpy 0.390101 Eh
Thermal correction to Gibbs Free Energy 0.305859 Eh
Sum of electronic and zero-point Energies -1222.782192 Eh
Sum of electronic and thermal Energies -1222.756766 Eh
Sum of electronic and thermal Enthalpies -1222.755822 Eh
Sum of electronic and thermal Free Energies -1222.840064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 0.2486 4.5689 4.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1423 -119.8822 -146.3468 21.7780 4.7075 -0.1871

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