GENERAL INFO

Title: 000135424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -879.971924732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9078 1.1703 1.2149 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5955 -97.6355 -108.4282 14.4396 6.0055 -2.4300

JOB |

Energies

Energy Value Units
SCF Done: -879.971953935 Eh
Zero-point correction 0.266804 Eh
Thermal correction to Energy 0.286371 Eh
Thermal correction to Enthalpy 0.287315 Eh
Thermal correction to Gibbs Free Energy 0.216918 Eh
Sum of electronic and zero-point Energies -879.705150 Eh
Sum of electronic and thermal Energies -879.685583 Eh
Sum of electronic and thermal Enthalpies -879.684639 Eh
Sum of electronic and thermal Free Energies -879.755036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8535 -1.4325 1.0527 3.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9500 -96.0266 -108.6632 15.9301 -3.8264 3.5687

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