GENERAL INFO

Title: 000233164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.816621674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7511 -0.4550 0.6007 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0927 -97.7633 -100.2177 -4.7412 -6.4290 -1.5930

JOB |

Energies

Energy Value Units
SCF Done: -804.816558713 Eh
Zero-point correction 0.268382 Eh
Thermal correction to Energy 0.282743 Eh
Thermal correction to Enthalpy 0.283687 Eh
Thermal correction to Gibbs Free Energy 0.225484 Eh
Sum of electronic and zero-point Energies -804.548176 Eh
Sum of electronic and thermal Energies -804.533816 Eh
Sum of electronic and thermal Enthalpies -804.532872 Eh
Sum of electronic and thermal Free Energies -804.591074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7882 0.4072 0.5870 1.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8058 -102.0557 -97.3285 -6.0281 3.0502 1.3332

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