GENERAL INFO

Title: 000107216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85374
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: -572.973069607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1778 0.0974 0.7164 0.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7760 -71.8369 -62.9491 7.0956 1.0190 3.1788

JOB |

Energies

Energy Value Units
SCF Done: -572.973084150 Eh
Zero-point correction 0.165789 Eh
Thermal correction to Energy 0.176545 Eh
Thermal correction to Enthalpy 0.177489 Eh
Thermal correction to Gibbs Free Energy 0.125885 Eh
Sum of electronic and zero-point Energies -572.807295 Eh
Sum of electronic and thermal Energies -572.796539 Eh
Sum of electronic and thermal Enthalpies -572.795595 Eh
Sum of electronic and thermal Free Energies -572.847199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 -0.2173 -0.6896 0.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8014 -70.4900 -64.3002 -7.1888 0.2034 4.4801

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