GENERAL INFO

Title: 000066021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -649.294527951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3469 -0.9547 3.3184 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8286 -79.7532 -75.8456 7.9496 -4.3904 4.5110

JOB |

Energies

Energy Value Units
SCF Done: -649.294544747 Eh
Zero-point correction 0.188732 Eh
Thermal correction to Energy 0.202894 Eh
Thermal correction to Enthalpy 0.203838 Eh
Thermal correction to Gibbs Free Energy 0.145181 Eh
Sum of electronic and zero-point Energies -649.105813 Eh
Sum of electronic and thermal Energies -649.091651 Eh
Sum of electronic and thermal Enthalpies -649.090706 Eh
Sum of electronic and thermal Free Energies -649.149364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -2.4407 2.4670 3.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3319 -80.6542 -72.9208 10.9421 -1.3786 -0.2813

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