GENERAL INFO

Title: 000232491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139087
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: -649.280620004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 3.9324 1.8455 4.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0206 -75.5614 -68.9134 0.0603 0.0331 -5.2317

JOB |

Energies

Energy Value Units
SCF Done: -649.280622590 Eh
Zero-point correction 0.188340 Eh
Thermal correction to Energy 0.202995 Eh
Thermal correction to Enthalpy 0.203939 Eh
Thermal correction to Gibbs Free Energy 0.142829 Eh
Sum of electronic and zero-point Energies -649.092283 Eh
Sum of electronic and thermal Energies -649.077628 Eh
Sum of electronic and thermal Enthalpies -649.076683 Eh
Sum of electronic and thermal Free Energies -649.137793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.5096 3.5452 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0228 -70.7064 -74.1300 -0.0086 -0.0084 -6.1072

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