GENERAL INFO

Title: 000028835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -689.429509287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 0.6116 2.6002 2.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8075 -85.1615 -84.7943 0.0835 0.4573 -5.4846

JOB |

Energies

Energy Value Units
SCF Done: -689.429530194 Eh
Zero-point correction 0.221047 Eh
Thermal correction to Energy 0.237787 Eh
Thermal correction to Enthalpy 0.238731 Eh
Thermal correction to Gibbs Free Energy 0.173255 Eh
Sum of electronic and zero-point Energies -689.208483 Eh
Sum of electronic and thermal Energies -689.191744 Eh
Sum of electronic and thermal Enthalpies -689.190799 Eh
Sum of electronic and thermal Free Energies -689.256276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 1.1821 -2.3958 2.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8218 -87.0494 -83.1441 -0.5891 0.6075 4.5257

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