GENERAL INFO

Title: 000146903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -687.349748498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -2.9106 -0.0414 2.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1598 -92.4098 -73.4235 1.5895 0.2546 -0.2402

JOB |

Energies

Energy Value Units
SCF Done: -687.349747952 Eh
Zero-point correction 0.193902 Eh
Thermal correction to Energy 0.208725 Eh
Thermal correction to Enthalpy 0.209669 Eh
Thermal correction to Gibbs Free Energy 0.147488 Eh
Sum of electronic and zero-point Energies -687.155846 Eh
Sum of electronic and thermal Energies -687.141023 Eh
Sum of electronic and thermal Enthalpies -687.140079 Eh
Sum of electronic and thermal Free Energies -687.202260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 -2.9117 0.0234 2.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1253 -92.5079 -73.4193 -1.2956 0.2521 0.0461

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