GENERAL INFO

Title: 000100937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.439871055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2425 -1.2756 -0.4122 1.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1378 -73.3577 -85.0912 -5.0756 14.9158 0.6565

JOB |

Energies

Energy Value Units
SCF Done: -651.439844963 Eh
Zero-point correction 0.216414 Eh
Thermal correction to Energy 0.231573 Eh
Thermal correction to Enthalpy 0.232517 Eh
Thermal correction to Gibbs Free Energy 0.170055 Eh
Sum of electronic and zero-point Energies -651.223431 Eh
Sum of electronic and thermal Energies -651.208272 Eh
Sum of electronic and thermal Enthalpies -651.207327 Eh
Sum of electronic and thermal Free Energies -651.269790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3348 0.8729 -0.9913 1.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7363 -81.8009 -76.9881 -11.7847 -10.4224 -5.0727

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