GENERAL INFO

Title: 000034146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21441
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: -572.949499740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4770 -2.1394 0.2314 2.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7845 -65.5930 -65.0362 2.7601 -2.5605 1.4475

JOB |

Energies

Energy Value Units
SCF Done: -572.949523399 Eh
Zero-point correction 0.162043 Eh
Thermal correction to Energy 0.174324 Eh
Thermal correction to Enthalpy 0.175268 Eh
Thermal correction to Gibbs Free Energy 0.122531 Eh
Sum of electronic and zero-point Energies -572.787480 Eh
Sum of electronic and thermal Energies -572.775199 Eh
Sum of electronic and thermal Enthalpies -572.774255 Eh
Sum of electronic and thermal Free Energies -572.826993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 -2.0699 -0.2543 2.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5094 -64.6612 -65.0172 -3.1970 -2.8850 -1.2418

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