GENERAL INFO

Title: 000230409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4
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: -572.954224408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6122 -1.2060 -0.8250 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8157 -62.1444 -64.8214 1.8745 1.2892 0.3671

JOB |

Energies

Energy Value Units
SCF Done: -572.954211629 Eh
Zero-point correction 0.162655 Eh
Thermal correction to Energy 0.174794 Eh
Thermal correction to Enthalpy 0.175738 Eh
Thermal correction to Gibbs Free Energy 0.122565 Eh
Sum of electronic and zero-point Energies -572.791556 Eh
Sum of electronic and thermal Energies -572.779418 Eh
Sum of electronic and thermal Enthalpies -572.778474 Eh
Sum of electronic and thermal Free Energies -572.831647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9973 -1.0656 0.6157 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7851 -60.8571 -64.8551 -1.2686 1.0610 -0.3793

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