GENERAL INFO

Title: 000064860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 5
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: -841.907924880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6282 0.0245 2.6316 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2091 -98.2563 -102.8813 -0.1626 -5.9547 -0.0916

JOB |

Energies

Energy Value Units
SCF Done: -841.907931562 Eh
Zero-point correction 0.260763 Eh
Thermal correction to Energy 0.278944 Eh
Thermal correction to Enthalpy 0.279888 Eh
Thermal correction to Gibbs Free Energy 0.211827 Eh
Sum of electronic and zero-point Energies -841.647168 Eh
Sum of electronic and thermal Energies -841.628987 Eh
Sum of electronic and thermal Enthalpies -841.628043 Eh
Sum of electronic and thermal Free Energies -841.696105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7484 -0.0241 2.5535 3.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5871 -98.2561 -102.6146 -0.1294 6.6137 0.1016

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