GENERAL INFO

Title: 000178560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1066.16610950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7239 -3.1431 0.1825 5.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2835 -107.7969 -117.7857 -15.4571 4.9978 -3.8831

JOB |

Energies

Energy Value Units
SCF Done: -1066.16606843 Eh
Zero-point correction 0.253460 Eh
Thermal correction to Energy 0.272502 Eh
Thermal correction to Enthalpy 0.273446 Eh
Thermal correction to Gibbs Free Energy 0.205130 Eh
Sum of electronic and zero-point Energies -1065.912608 Eh
Sum of electronic and thermal Energies -1065.893566 Eh
Sum of electronic and thermal Enthalpies -1065.892622 Eh
Sum of electronic and thermal Free Energies -1065.960939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9395 2.7005 0.7295 5.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0991 -109.1588 -119.1444 15.9846 -1.3344 -0.6142

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