GENERAL INFO

Title: 000065084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 7
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: -1105.19370411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7660 -2.4157 -0.9899 4.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3592 -111.6497 -121.6520 8.3625 14.8121 3.7872

JOB |

Energies

Energy Value Units
SCF Done: -1105.19359846 Eh
Zero-point correction 0.265748 Eh
Thermal correction to Energy 0.286285 Eh
Thermal correction to Enthalpy 0.287229 Eh
Thermal correction to Gibbs Free Energy 0.216720 Eh
Sum of electronic and zero-point Energies -1104.927850 Eh
Sum of electronic and thermal Energies -1104.907314 Eh
Sum of electronic and thermal Enthalpies -1104.906370 Eh
Sum of electronic and thermal Free Energies -1104.976878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7281 -2.6515 -0.2666 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4586 -110.7487 -123.3509 12.8351 11.6453 -0.1957

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