GENERAL INFO

Title: 000081819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52710
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: -687.332274743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8510 -0.1344 -1.1192 1.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2100 -78.7647 -79.7827 3.6915 -1.4417 -8.9817

JOB |

Energies

Energy Value Units
SCF Done: -687.332327087 Eh
Zero-point correction 0.198598 Eh
Thermal correction to Energy 0.211155 Eh
Thermal correction to Enthalpy 0.212099 Eh
Thermal correction to Gibbs Free Energy 0.158968 Eh
Sum of electronic and zero-point Energies -687.133729 Eh
Sum of electronic and thermal Energies -687.121172 Eh
Sum of electronic and thermal Enthalpies -687.120228 Eh
Sum of electronic and thermal Free Energies -687.173359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8775 -0.0421 -1.1058 1.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1989 -77.8522 -79.8579 4.7354 -0.2381 -8.9825

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