GENERAL INFO

Title: 000219701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O5
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: -649.222047356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6688 -0.1707 -3.6763 4.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1815 -64.4379 -69.1674 -7.1421 -6.0921 -1.0504

JOB |

Energies

Energy Value Units
SCF Done: -649.221993789 Eh
Zero-point correction 0.194138 Eh
Thermal correction to Energy 0.204910 Eh
Thermal correction to Enthalpy 0.205854 Eh
Thermal correction to Gibbs Free Energy 0.157911 Eh
Sum of electronic and zero-point Energies -649.027856 Eh
Sum of electronic and thermal Energies -649.017084 Eh
Sum of electronic and thermal Enthalpies -649.016139 Eh
Sum of electronic and thermal Free Energies -649.064082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6040 0.6450 3.6527 4.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6193 -65.4136 -69.1633 7.6565 -7.6885 0.8055

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