GENERAL INFO

Title: 000298684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O5
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: -647.945898926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8493 -3.0772 0.7366 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9480 -64.2718 -71.8797 -5.2532 5.5760 0.8380

JOB |

Energies

Energy Value Units
SCF Done: -647.945914722 Eh
Zero-point correction 0.166126 Eh
Thermal correction to Energy 0.177815 Eh
Thermal correction to Enthalpy 0.178759 Eh
Thermal correction to Gibbs Free Energy 0.129152 Eh
Sum of electronic and zero-point Energies -647.779789 Eh
Sum of electronic and thermal Energies -647.768100 Eh
Sum of electronic and thermal Enthalpies -647.767156 Eh
Sum of electronic and thermal Free Energies -647.816763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6209 3.1477 0.9461 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4999 -65.2098 -71.7340 -6.2042 -5.8574 -0.6535

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