GENERAL INFO

Title: 000214861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O5
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: -687.347079980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2426 0.2751 -0.5543 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0758 -64.6071 -79.4110 -6.0384 -1.1579 3.1214

JOB |

Energies

Energy Value Units
SCF Done: -687.347094592 Eh
Zero-point correction 0.193092 Eh
Thermal correction to Energy 0.208122 Eh
Thermal correction to Enthalpy 0.209066 Eh
Thermal correction to Gibbs Free Energy 0.148219 Eh
Sum of electronic and zero-point Energies -687.154003 Eh
Sum of electronic and thermal Energies -687.138973 Eh
Sum of electronic and thermal Enthalpies -687.138028 Eh
Sum of electronic and thermal Free Energies -687.198876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2596 0.3760 -0.3024 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0822 -65.9091 -80.0090 -9.4253 -1.7137 0.1802

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