GENERAL INFO

Title: 000005312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -572.952053950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9418 -0.6270 0.3622 1.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5253 -77.0094 -64.6361 -1.0985 8.1012 0.8440

JOB |

Energies

Energy Value Units
SCF Done: -572.952053398 Eh
Zero-point correction 0.161244 Eh
Thermal correction to Energy 0.173748 Eh
Thermal correction to Enthalpy 0.174692 Eh
Thermal correction to Gibbs Free Energy 0.119306 Eh
Sum of electronic and zero-point Energies -572.790810 Eh
Sum of electronic and thermal Energies -572.778305 Eh
Sum of electronic and thermal Enthalpies -572.777361 Eh
Sum of electronic and thermal Free Energies -572.832747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 0.7441 0.2631 1.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0979 -76.2675 -65.8049 -4.2575 -6.8872 0.2710

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