GENERAL INFO

Title: 000077069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.294396210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0773 -2.9972 2.1818 5.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0833 -77.1076 -84.0967 -4.2094 -1.9901 3.0771

JOB |

Energies

Energy Value Units
SCF Done: -688.294390713 Eh
Zero-point correction 0.202654 Eh
Thermal correction to Energy 0.217005 Eh
Thermal correction to Enthalpy 0.217949 Eh
Thermal correction to Gibbs Free Energy 0.160814 Eh
Sum of electronic and zero-point Energies -688.091737 Eh
Sum of electronic and thermal Energies -688.077386 Eh
Sum of electronic and thermal Enthalpies -688.076442 Eh
Sum of electronic and thermal Free Energies -688.133577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1323 -3.2648 1.6218 5.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0771 -77.5445 -84.1733 -4.1392 -0.9992 3.5168

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