GENERAL INFO

Title: 000058843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 4
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: -804.887494963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 0.5198 2.3896 2.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5124 -97.5448 -100.4514 -3.6329 5.4080 -1.5318

JOB |

Energies

Energy Value Units
SCF Done: -804.887483970 Eh
Zero-point correction 0.263456 Eh
Thermal correction to Energy 0.281577 Eh
Thermal correction to Enthalpy 0.282522 Eh
Thermal correction to Gibbs Free Energy 0.211916 Eh
Sum of electronic and zero-point Energies -804.624028 Eh
Sum of electronic and thermal Energies -804.605906 Eh
Sum of electronic and thermal Enthalpies -804.604962 Eh
Sum of electronic and thermal Free Energies -804.675568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0696 -0.4158 -2.3487 2.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4826 -98.4304 -100.3958 -0.3974 -5.6493 0.2650

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