GENERAL INFO

Title: 000245422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152470
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: -649.280215331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2560 -1.1187 -0.5424 2.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6267 -74.8584 -74.3715 -1.1866 -8.6159 -4.6814

JOB |

Energies

Energy Value Units
SCF Done: -649.280237577 Eh
Zero-point correction 0.188782 Eh
Thermal correction to Energy 0.202861 Eh
Thermal correction to Enthalpy 0.203805 Eh
Thermal correction to Gibbs Free Energy 0.144394 Eh
Sum of electronic and zero-point Energies -649.091455 Eh
Sum of electronic and thermal Energies -649.077376 Eh
Sum of electronic and thermal Enthalpies -649.076432 Eh
Sum of electronic and thermal Free Energies -649.135843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 -1.0052 0.6926 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2046 -73.8244 -75.1237 -0.1791 -8.8393 4.8747

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