GENERAL INFO

Title: 000066951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 5
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: -687.332252199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5398 4.6395 -0.1931 4.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9009 -79.8370 -84.7297 -4.2453 7.7029 3.0314

JOB |

Energies

Energy Value Units
SCF Done: -687.332258254 Eh
Zero-point correction 0.192879 Eh
Thermal correction to Energy 0.208231 Eh
Thermal correction to Enthalpy 0.209175 Eh
Thermal correction to Gibbs Free Energy 0.146681 Eh
Sum of electronic and zero-point Energies -687.139379 Eh
Sum of electronic and thermal Energies -687.124027 Eh
Sum of electronic and thermal Enthalpies -687.123083 Eh
Sum of electronic and thermal Free Energies -687.185577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7134 -3.7115 -2.6878 4.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7792 -86.2152 -80.3027 8.2126 -4.6534 1.5003

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