GENERAL INFO

Title: 000079144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 3
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: -497.798478345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7701 -3.7808 1.6281 4.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5094 -63.8218 -62.5089 -6.5235 -6.4136 -5.8673

JOB |

Energies

Energy Value Units
SCF Done: -497.798525488 Eh
Zero-point correction 0.159394 Eh
Thermal correction to Energy 0.169670 Eh
Thermal correction to Enthalpy 0.170614 Eh
Thermal correction to Gibbs Free Energy 0.123759 Eh
Sum of electronic and zero-point Energies -497.639131 Eh
Sum of electronic and thermal Energies -497.628856 Eh
Sum of electronic and thermal Enthalpies -497.627912 Eh
Sum of electronic and thermal Free Energies -497.674766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6617 -2.1971 3.5030 4.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2684 -69.0752 -58.6122 -9.8565 -1.1166 -0.0031

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