GENERAL INFO

Title: 000167653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -650.185842766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6186 -2.6540 -4.2020 5.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8177 -83.2712 -76.0887 -7.0611 -3.8123 -5.5581

JOB |

Energies

Energy Value Units
SCF Done: -650.185782319 Eh
Zero-point correction 0.195487 Eh
Thermal correction to Energy 0.209069 Eh
Thermal correction to Enthalpy 0.210013 Eh
Thermal correction to Gibbs Free Energy 0.154891 Eh
Sum of electronic and zero-point Energies -649.990295 Eh
Sum of electronic and thermal Energies -649.976713 Eh
Sum of electronic and thermal Enthalpies -649.975769 Eh
Sum of electronic and thermal Free Energies -650.030891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4472 -2.8843 4.0701 5.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8297 -83.5058 -75.1888 7.1692 -3.1355 5.2745

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