GENERAL INFO

Title: 000260518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O8
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: -1221.97474514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0011 -1.8902 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8732 -141.7583 -150.4699 -24.7975 -0.0363 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1221.97475570 Eh
Zero-point correction 0.338259 Eh
Thermal correction to Energy 0.364322 Eh
Thermal correction to Enthalpy 0.365266 Eh
Thermal correction to Gibbs Free Energy 0.280173 Eh
Sum of electronic and zero-point Energies -1221.636497 Eh
Sum of electronic and thermal Energies -1221.610434 Eh
Sum of electronic and thermal Enthalpies -1221.609490 Eh
Sum of electronic and thermal Free Energies -1221.694583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0020 -1.8900 1.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2479 -140.3833 -149.7212 -25.7107 0.0062 -0.0075

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