GENERAL INFO

Title: 000219945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.515145670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7633 -0.8836 0.6847 1.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2899 -80.7939 -77.7258 6.0018 -6.2768 5.9304

JOB |

Energies

Energy Value Units
SCF Done: -689.515137748 Eh
Zero-point correction 0.225251 Eh
Thermal correction to Energy 0.239742 Eh
Thermal correction to Enthalpy 0.240686 Eh
Thermal correction to Gibbs Free Energy 0.183196 Eh
Sum of electronic and zero-point Energies -689.289886 Eh
Sum of electronic and thermal Energies -689.275396 Eh
Sum of electronic and thermal Enthalpies -689.274452 Eh
Sum of electronic and thermal Free Energies -689.331942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 -0.9892 -0.8820 1.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6943 -76.4708 -78.6676 0.7956 -8.4017 -2.1163

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