GENERAL INFO

Title: 000093917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 5
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: -648.071100664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8822 1.9341 -2.9923 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4175 -74.0929 -67.5263 2.1770 -1.1515 7.3767

JOB |

Energies

Energy Value Units
SCF Done: -648.071129567 Eh
Zero-point correction 0.165140 Eh
Thermal correction to Energy 0.178994 Eh
Thermal correction to Enthalpy 0.179938 Eh
Thermal correction to Gibbs Free Energy 0.123010 Eh
Sum of electronic and zero-point Energies -647.905990 Eh
Sum of electronic and thermal Energies -647.892136 Eh
Sum of electronic and thermal Enthalpies -647.891192 Eh
Sum of electronic and thermal Free Energies -647.948120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0348 -1.3796 3.2402 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9156 -71.2586 -69.6681 -5.6845 2.2028 8.4945

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