GENERAL INFO

Title: 000226356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O8
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: -1296.84794308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.7548 6.2580 6.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2768 -124.7603 -153.4960 16.3236 1.6350 3.5839

JOB |

Energies

Energy Value Units
SCF Done: -1296.84796736 Eh
Zero-point correction 0.328933 Eh
Thermal correction to Energy 0.355773 Eh
Thermal correction to Enthalpy 0.356717 Eh
Thermal correction to Gibbs Free Energy 0.268673 Eh
Sum of electronic and zero-point Energies -1296.519034 Eh
Sum of electronic and thermal Energies -1296.492194 Eh
Sum of electronic and thermal Enthalpies -1296.491250 Eh
Sum of electronic and thermal Free Energies -1296.579294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 0.0158 -6.3031 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7172 -126.8793 -157.0388 -17.0439 0.0025 0.0023

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